src_MD-M CMake build files + junkfiles cleanup

diff --git a/.gitignore b/.gitignore
new file mode 100644 (file)
index 0000000..918a787
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,11 @@
+# ignore compiled stuff
+*.[oa]
+
+# ignore texteditors
+*.swp
+*~
+
+
+# ifnore build dir
+build/
+

diff --git a/CMakeLists.txt b/CMakeLists.txt
index b4e0cae..71105b2 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -100,5 +100,9 @@ execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/b
 #=======================================     
 add_subdirectory(source/unres/src_MD)
 
+if(UNRES_WITH_MPI)
+#  add_subdirectory(source/unres/src_CSA)
+  add_subdirectory(source/unres/src_MD-M)
+endif()
 
 

diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt
new file mode 100644 (file)
index 0000000..f7609d5
--- /dev/null
+++ b/source/unres/src_CSA/CMakeLists.txt
@@ -0,0 +1,240 @@
+#
+# CMake project file for UNRES with MD for single chains
+# 
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_CSA_SRC0 unres_csa.F arcos.f cartprint.f chainbuild.F convert.f 
+       initialize_p.F matmult.f parmread.F gen_rand_conf.F
+       printmat.f pinorm.f randgens.f rescode.f intcor.f timing.F
+       misc.f intlocal.f cartder.F checkder_p.F econstr_local.F
+       minimize_p.F sumsld.f cored.f rmdd.f readpdb.F 
+       fitsq.f 
+       contact.f djacob.f 
+       MP.F prng_32.F banach.f rmsd.F elecont.f sc_move.F 
+       local_move.f intcartderiv.F 
+       int_to_cart.f test.F )
+
+set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
+
+set(UNRES_CSA_PP_SRC cartder.F chainbuild.F checkder_p.F econstr_local.F 
+       energy_p_new_barrier.F gen_rand_conf.F
+       gradient_p.F initialize_p.F intcartderiv.F 
+       minimize_p.F MP.F parmread.F prng_32.F q_measure1.F q_measure3.F 
+       readpdb.F rmsd.F sc_move.F test.F timing.F
+       unresi_csa.F ) 
+
+
+#================================================
+# Set comipiler flags for different sourcefiles  
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(FFLAGS0 "-c -ip -w" ) 
+  set(FFLAGS1 "-c -w -g -d2 -CA -CB" ) 
+  set(FFLAGS2 "-c -w -g -00 ")
+  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+  set(FFLAGS3 "-c -w -ipo " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(FFLAGS0 "-c -I. " ) 
+  set(FFLAGS1 "-c -g -I. " ) 
+  set(FFLAGS2 "-c -I. ")
+  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+  set(FFLAGS3 "-c -I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_CSA_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+
+#=========================================
+# Settings for GAB force field 
+#=========================================
+if(UNRES_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+
+  if (Fortran_COMPILER_NAME STREQUAL "ifort")
+    # Add ifort preprocessor flags
+    set(CPPFLAGS "${CPPFLAGS} -DPGI") 
+  elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+    # Add gfortran flags
+    set(CPPFLAGS "${CPPFLAGS} -DG77") 
+  elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+    # Add gfortran flags
+    set(CPPFLAGS "${CPPFLAGS} -DG77") 
+  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+
+  if (Fortran_COMPILER_NAME STREQUAL "ifort")
+    # Add ifort preprocessor flags
+    set(CPPFLAGS "${CPPFLAGS} -DPGI")
+  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+endif(UNRES_FF STREQUAL "GAB")
+
+# Add MPI preprocessor flags
+if (UNRES_WITH_MPI)
+  set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
+endif(UNRES_WITH_MPI)
+
+# Apply preprocesor flags to *.F files
+set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+
+
+#========================================
+#  Setting binary name
+#========================================
+if(UNRES_WITH_MPI) 
+  # binary with mpi
+  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+else(UNRES_WITH_MPI)
+  # binary without mpi
+  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+endif(UNRES_WITH_MPI)  
+
+#=========================================
+# cinfo.f stupid workaround for cmake
+#  - shame on me ]:)
+#=========================================
+set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
+add_executable(compinfo-csa compinfo.c)
+set_target_properties(compinfo-csa PROPERTIES OUTPUT_NAME compinfo)
+
+set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
+add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 
+       COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+       COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS 
+       COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true     
+       DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
+set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+# Set full unres MD sources
+#=========================================
+set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
+
+
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
+set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+
+#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)  
+if(UNRES_WITH_MPI)
+  target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a 
+#target_link_libraries( ${UNRES_BIN} xdrf )
+
+#=========================================
+# TESTS 
+#=========================================
+
+#-- Copy all the data files from the test directory into the source directory
+#SET(UNRES_TEST_FILES
+#      ala10.inp
+#    )
+
+#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+#      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
+#      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
+#      ADD_CUSTOM_COMMAND (
+#          TARGET     ${UNRES_BIN}
+#          POST_BUILD
+#          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
+#      )
+#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+
+#=========================================
+# Generate data test files
+#=========================================
+#  test_single_ala.sh
+#=========================================
+
+#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
+#"#!/bin/sh
+#export POT=GB
+#export PREFIX=ala10
+#-----------------------------------------------------------------------------
+#UNRES_BIN=./${UNRES_BIN}
+#-----------------------------------------------------------------------------
+#DD=${CMAKE_SOURCE_DIR}/PARAM
+#export BONDPAR=$DD/bond.parm
+#export THETPAR=$DD/thetaml.5parm
+#export ROTPAR=$DD/scgauss.parm
+#export TORPAR=$DD/torsion_631Gdp.parm
+#export TORDPAR=$DD/torsion_double_631Gdp.parm
+#export ELEPAR=$DD/electr_631Gdp.parm
+#export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+#export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+#export SCPPAR=$DD/scp.parm
+#export SCCORPAR=$DD/rotcorr_AM1.parm
+#export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+#$UNRES_BIN
+#")
+
+#=========================================
+#  ala10.inp
+#=========================================
+
+#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
+#"ala10 unblocked
+#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
+#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
+#reset_moment=1000 reset_vel=1000 MDPDB
+#WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
+#WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
+#WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
+#WVDWPP=0.11371 WHPB=1.00000                                                    &
+#CUTOFF=7.00000 WCORR4=0.00000
+#12
+#XAAAAAAAAAAX 
+# 0
+# 0
+#   90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000 
+#   90.0000   90.0000
+#  180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
+#  180.0000
+#  110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000 
+#  110.0000  110.0000
+# -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
+# -120.0000 -120.0000
+#")
+
+
+# Add tests
+
+#if(NOT UNRES_WITH_MPI)
+
+#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+
+#endif(NOT UNRES_WITH_MPI)
+ 

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
new file mode 100644 (file)
index 0000000..5576b81
--- /dev/null
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -0,0 +1,372 @@
+#
+# CMake project file for UNRES with MD for single chains
+# 
+
+enable_language (Fortran)
+
+#================================
+# build the xdrf library 
+#================================ 
+add_subdirectory(xdrf)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_MDM_SRC0 
+       add.f 
+       arcos.f
+       banach.f
+       bank.F 
+       blas.f 
+       bond_move.f 
+       cartder.F 
+       cartprint.f 
+       chainbuild.F 
+       check_bond.f 
+       checkder_p.F 
+       check_sc_distr.f
+       compare_s1.F 
+       contact.f 
+       convert.f 
+       cored.f
+       csa.f 
+       dihed_cons.F
+       diff12.f
+       distfit.f 
+       djacob.f
+       econstr_local.F
+       eigen.f 
+       elecont.f 
+       energy_split-sep.F 
+       entmcm.F
+       fitsq.f 
+       gauss.f 
+       gen_rand_conf.F
+       geomout.F 
+       gnmr1.f
+       indexx.f 
+       initialize_p.F 
+       intcartderiv.F
+       intcor.f 
+       intlocal.f 
+       int_to_cart.f 
+       kinetic_lesyng.f 
+       lagrangian_lesyng.F
+       local_move.f 
+       map.f 
+       matmult.f 
+       mc.F 
+       mcm.F 
+       MD_A-MTS.F 
+       minimize_p.F
+       minim_jlee.F 
+       minim_mcmf.F 
+       misc.f 
+       moments.f
+       MP.F 
+       MREMD.F 
+       muca_md.f 
+       newconf.f
+       parmread.F 
+       permut.F
+       pinorm.f 
+       printmat.f 
+       prng_32.F 
+       q_measure.F 
+       ran.f
+       randgens.f 
+       rattle.F 
+       readpdb.F
+       readrtns_CSA.F 
+       refsys.f 
+       regularize.F
+       rescode.f 
+       rmdd.f 
+       rmsd.F 
+       sc_move.F 
+       shift.F
+       sort.f 
+       stochfric.F 
+       sumsld.f 
+       surfatom.f 
+       test.F 
+       thread.F 
+       timing.F
+       together.F
+       unres.F
+)
+
+set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
+
+set(UNRES_MDM_PP_SRC
+       bank.F 
+       cartder.F 
+       chainbuild.F 
+       checkder_p.F 
+       compare_s1.F
+       cored.f
+       csa.f 
+       dihed_cons.F
+       diff12.f 
+       econstr_local.F 
+       energy_p_new.F
+       energy_p_new_barrier.F 
+       energy_p_new-sep_barrier.F 
+       energy_split-sep.F 
+       entmcm.F 
+       gen_rand_conf.F
+       geomout.F 
+       gradient_p.F 
+       intcor.f
+       initialize_p.F 
+       intcartderiv.F 
+       lagrangian_lesyng.F 
+       matmult.f
+       mc.F 
+       mcm.F 
+       MD_A-MTS.F
+       minimize_p.F 
+       minim_jlee.F
+       minim_mcmf.F 
+       MP.F 
+       MREMD.F
+       newconf.f 
+       parmread.F 
+       permut.F
+       prng_32.F 
+       q_measure1.F 
+       q_measure3.F 
+       q_measure.F
+       ran.f
+       rattle.F 
+       readpdb.F 
+       readrtns_CSA.F 
+       regularize.F
+       rmdd.f 
+       rmsd.F 
+       sc_move.F
+       shift.F 
+       stochfric.F
+       sumsld.f 
+       test.F 
+       thread.F 
+       timing.F
+       together.F
+       unres.F 
+) 
+
+
+#================================================
+# Set comipiler flags for different sourcefiles  
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(FFLAGS0 "-c -ip -w" ) 
+  set(FFLAGS1 "-c -w -g -d2 -CA -CB" ) 
+  set(FFLAGS2 "-c -w -g -00 ")
+  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+  set(FFLAGS3 "-c -w -ipo " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(FFLAGS0 "-c -I. " ) 
+  set(FFLAGS1 "-c -g -I. " ) 
+  set(FFLAGS2 "-c -I. ")
+  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+  set(FFLAGS3 "-c -I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+
+#=========================================
+# Settings for GAB force field 
+#=========================================
+if(UNRES_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+
+  if (Fortran_COMPILER_NAME STREQUAL "ifort")
+    # Add ifort preprocessor flags
+    set(CPPFLAGS "${CPPFLAGS} -DPGI") 
+  elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+    # Add gfortran flags
+    set(CPPFLAGS "${CPPFLAGS} -DG77") 
+  elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+    # Add gfortran flags
+    set(CPPFLAGS "${CPPFLAGS} -DG77") 
+  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+
+  if (Fortran_COMPILER_NAME STREQUAL "ifort")
+    # Add ifort preprocessor flags
+    set(CPPFLAGS "${CPPFLAGS} -DPGI")
+  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+endif(UNRES_FF STREQUAL "GAB")
+
+# Add MPI preprocessor flags
+if (UNRES_WITH_MPI)
+  set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
+endif(UNRES_WITH_MPI)
+
+# Apply preprocesor flags to *.F files
+set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+
+# Apply preprocesor flags to proc_proc.c
+set_property(SOURCE proc_proc.c APPEND PROPERTY COMPILE_DEFINITIONS "SGI" )  
+
+
+#========================================
+#  Setting binary name
+#========================================
+if(UNRES_WITH_MPI) 
+  # binary with mpi
+  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+else(UNRES_WITH_MPI)
+  # binary without mpi
+  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+endif(UNRES_WITH_MPI)  
+
+#=========================================
+# cinfo.f stupid workaround for cmake
+#  - shame on me ]:)
+#=========================================
+set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
+add_executable(compinfo-mdm compinfo.c)
+set_target_properties(compinfo-mdm PROPERTIES OUTPUT_NAME compinfo)
+
+set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
+add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 
+       COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+       COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS 
+       COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true     
+       DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
+set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+# Set full unres MD sources
+#=========================================
+set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c )
+
+
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
+set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+
+#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)  
+if(UNRES_WITH_MPI)
+  target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a 
+#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
+target_link_libraries( UNRES_BIN-MD-M xdrf-MD-M )
+
+#=========================================
+# TESTS 
+#=========================================
+
+#-- Copy all the data files from the test directory into the source directory
+#SET(UNRES_TEST_FILES
+#      ala10.inp
+#    )
+
+#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+#      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
+#      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
+#      ADD_CUSTOM_COMMAND (
+#          TARGET     ${UNRES_BIN}
+#          POST_BUILD
+#          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
+#      )
+#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+
+#=========================================
+# Generate data test files
+#=========================================
+#  test_single_ala.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=ala10
+#-----------------------------------------------------------------------------
+UNRES_BIN=./${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond.parm
+export THETPAR=$DD/thetaml.5parm
+export ROTPAR=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/rotcorr_AM1.parm
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN
+")
+
+#=========================================
+#  ala10.inp
+#=========================================
+
+file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
+"ala10 unblocked
+SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
+nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
+reset_moment=1000 reset_vel=1000 MDPDB
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
+WVDWPP=0.11371 WHPB=1.00000                                                    &
+CUTOFF=7.00000 WCORR4=0.00000
+12
+XAAAAAAAAAAX 
+ 0
+ 0
+   90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000 
+   90.0000   90.0000
+  180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
+  180.0000
+  110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000 
+  110.0000  110.0000
+ -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
+ -120.0000 -120.0000
+")
+
+
+# Add tests
+
+if(NOT UNRES_WITH_MPI)
+
+  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+
+endif(NOT UNRES_WITH_MPI)
+ 

diff --git a/source/unres/src_MD-M/a b/source/unres/src_MD-M/a
deleted file mode 100644 (file)
index a1d1e12..0000000
--- a/source/unres/src_MD-M/a
+++ /dev/null
@@ -1,2361 +0,0 @@
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  unres.F
-** _main   === End of Compilation 1 ===
-** exec_md   === End of Compilation 2 ===
-** exec_mremd   === End of Compilation 3 ===
-** exec_eeval_or_minim   === End of Compilation 4 ===
-** exec_regularize   === End of Compilation 5 ===
-** exec_thread   === End of Compilation 6 ===
-** exec_mc   === End of Compilation 7 ===
-** exec_mult_eeval_or_minim   === End of Compilation 8 ===
-** exec_checkgrad   === End of Compilation 9 ===
-** exec_map   === End of Compilation 10 ===
-** exec_csa   === End of Compilation 11 ===
-** exec_softreg   === End of Compilation 12 ===
-1501-510  Compilation successful for file unres.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o arcos.o arcos.f
-** arcos   === End of Compilation 1 ===
-1501-510  Compilation successful for file arcos.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o cartprint.o cartprint.f
-** cartprint   === End of Compilation 1 ===
-1501-510  Compilation successful for file cartprint.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  chainbuild.F
-** chainbuild   === End of Compilation 1 ===
-** orig_frame   === End of Compilation 2 ===
-** locate_next_res   === End of Compilation 3 ===
-** locate_side_chain   === End of Compilation 4 ===
-1501-510  Compilation successful for file chainbuild.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o convert.o convert.f
-** geom_to_var   === End of Compilation 1 ===
-** var_to_geom   === End of Compilation 2 ===
-** convert_side   === End of Compilation 3 ===
-** reduce   === End of Compilation 4 ===
-** thetnorm   === End of Compilation 5 ===
-** var_to_geom_restr   === End of Compilation 6 ===
-1501-510  Compilation successful for file convert.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  initialize_p.F
-** (block)   === End of Compilation 1 ===
-** initialize   === End of Compilation 2 ===
-** nazwy   === End of Compilation 3 ===
-** init_int_table   === End of Compilation 4 ===
-** int_bounds   === End of Compilation 5 ===
-** int_bounds1   === End of Compilation 6 ===
-** int_partition   === End of Compilation 7 ===
-** hpb_partition   === End of Compilation 8 ===
-1501-510  Compilation successful for file initialize_p.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  matmult.f
-** matmult   === End of Compilation 1 ===
-1501-510  Compilation successful for file matmult.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  readrtns_CSA.F
-** readrtns   === End of Compilation 1 ===
-** read_control   === End of Compilation 2 ===
-** read_remdpar   === End of Compilation 3 ===
-** read_mdpar   === End of Compilation 4 ===
-** molread   === End of Compilation 5 ===
-** seq_comp   === End of Compilation 6 ===
-** read_bridge   === End of Compilation 7 ===
-** read_x   === End of Compilation 8 ===
-** read_threadbase   === End of Compilation 9 ===
-** setup_var   === End of Compilation 10 ===
-** gen_dist_constr   === End of Compilation 11 ===
-** map_read   === End of Compilation 12 ===
-** csaread   === End of Compilation 13 ===
-** mcmread   === End of Compilation 14 ===
-** read_minim   === End of Compilation 15 ===
-** read_angles   === End of Compilation 16 ===
-** reada   === End of Compilation 17 ===
-** readi   === End of Compilation 18 ===
-** multreadi   === End of Compilation 19 ===
-** multreada   === End of Compilation 20 ===
-** openunits   === End of Compilation 21 ===
-** card_concat   === End of Compilation 22 ===
-** readrst   === End of Compilation 23 ===
-** read_fragments   === End of Compilation 24 ===
-** read_dist_constr   === End of Compilation 25 ===
-** flush   === End of Compilation 26 ===
-** copy_to_tmp   === End of Compilation 27 ===
-** move_from_tmp   === End of Compilation 28 ===
-** random_init   === End of Compilation 29 ===
-1501-510  Compilation successful for file readrtns_CSA.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  parmread.F
-** parmread   === End of Compilation 1 ===
-** getenv_loc   === End of Compilation 2 ===
-1501-510  Compilation successful for file parmread.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  gen_rand_conf.F
-** gen_rand_conf   === End of Compilation 1 ===
-** overlap   === End of Compilation 2 ===
-** gen_phi   === End of Compilation 3 ===
-** gen_theta   === End of Compilation 4 ===
-** gen_side   === End of Compilation 5 ===
-** ran_number   === End of Compilation 6 ===
-** iran_num   === End of Compilation 7 ===
-** binorm   === End of Compilation 8 ===
-** anorm_distr   === End of Compilation 9 ===
-** mult_norm   === End of Compilation 10 ===
-** mult_norm1   === End of Compilation 11 ===
-** overlap_sc   === End of Compilation 12 ===
-** overlap_sc_list   === End of Compilation 13 ===
-1501-510  Compilation successful for file gen_rand_conf.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o printmat.o printmat.f
-** printmat   === End of Compilation 1 ===
-1501-510  Compilation successful for file printmat.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o map.o map.f
-** map   === End of Compilation 1 ===
-1501-510  Compilation successful for file map.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o pinorm.o pinorm.f
-** pinorm   === End of Compilation 1 ===
-1501-510  Compilation successful for file pinorm.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o randgens.o randgens.f
-** vrnd   === End of Compilation 1 ===
-** rndv   === End of Compilation 2 ===
-** vrndst   === End of Compilation 3 ===
-** vrndin   === End of Compilation 4 ===
-** vrndou   === End of Compilation 5 ===
-** rnunf   === End of Compilation 6 ===
-1501-510  Compilation successful for file randgens.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o rescode.o rescode.f
-** rescode   === End of Compilation 1 ===
-1501-510  Compilation successful for file rescode.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  intcor.f
-** alpha   === End of Compilation 1 ===
-** beta   === End of Compilation 2 ===
-** dist   === End of Compilation 3 ===
-1501-510  Compilation successful for file intcor.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  timing.F
-** set_timers   === End of Compilation 1 ===
-** stopx   === End of Compilation 2 ===
-** ovrtim   === End of Compilation 3 ===
-** tcpu   === End of Compilation 4 ===
-** dajczas   === End of Compilation 5 ===
-1501-510  Compilation successful for file timing.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o misc.o misc.f
-** find_arg   === End of Compilation 1 ===
-** find_group   === End of Compilation 2 ===
-** iblnk   === End of Compilation 3 ===
-** ilen   === End of Compilation 4 ===
-** in_keywd_set   === End of Compilation 5 ===
-** lcase   === End of Compilation 6 ===
-** lcom   === End of Compilation 7 ===
-** lower_case   === End of Compilation 8 ===
-** mykey   === End of Compilation 9 ===
-** numstr   === End of Compilation 10 ===
-** ucase   === End of Compilation 11 ===
-1501-510  Compilation successful for file misc.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o intlocal.o intlocal.f
-** integral   === End of Compilation 1 ===
-** integral3   === End of Compilation 2 ===
-** integral5   === End of Compilation 3 ===
-** integral_turn6   === End of Compilation 4 ===
-** integral6   === End of Compilation 5 ===
-** integral3a   === End of Compilation 6 ===
-** integral4a   === End of Compilation 7 ===
-** elocal   === End of Compilation 8 ===
-** ele   === End of Compilation 9 ===
-1501-510  Compilation successful for file intlocal.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  cartder.F
-** cartder   === End of Compilation 1 ===
-1501-510  Compilation successful for file cartder.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  checkder_p.F
-** check_cartgrad   === End of Compilation 1 ===
-** check_ecart   === End of Compilation 2 ===
-** check_ecartint   === End of Compilation 3 ===
-** int_from_cart1   === End of Compilation 4 ===
-** check_eint   === End of Compilation 5 ===
-1501-510  Compilation successful for file checkder_p.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  econstr_local.F
-** econstr_back   === End of Compilation 1 ===
-1501-510  Compilation successful for file econstr_local.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  energy_p_new.F
-** etotal   === End of Compilation 1 ===
-** sum_energy   === End of Compilation 2 ===
-** sum_gradient   === End of Compilation 3 ===
-** rescale_weights   === End of Compilation 4 ===
-** enerprint   === End of Compilation 5 ===
-** elj   === End of Compilation 6 ===
-** eljk   === End of Compilation 7 ===
-** ebp   === End of Compilation 8 ===
-** egb   === End of Compilation 9 ===
-** egbv   === End of Compilation 10 ===
-** sc_angular   === End of Compilation 11 ===
-** sc_grad   === End of Compilation 12 ===
-** e_softsphere   === End of Compilation 13 ===
-** eelec_soft_sphere   === End of Compilation 14 ===
-** vec_and_deriv   === End of Compilation 15 ===
-** check_vecgrad   === End of Compilation 16 ===
-** set_matrices   === End of Compilation 17 ===
-** eelec   === End of Compilation 18 ===
-** eelecij   === End of Compilation 19 ===
-** eturn3   === End of Compilation 20 ===
-** eturn4   === End of Compilation 21 ===
-** vecpr   === End of Compilation 22 ===
-** unormderiv   === End of Compilation 23 ===
-** escp_soft_sphere   === End of Compilation 24 ===
-** escp   === End of Compilation 25 ===
-** edis   === End of Compilation 26 ===
-** ssbond_ene   === End of Compilation 27 ===
-** ebond   === End of Compilation 28 ===
-** ebend   === End of Compilation 29 ===
-** esc   === End of Compilation 30 ===
-** enesc   === End of Compilation 31 ===
-** gcont   === End of Compilation 32 ===
-** splinthet   === End of Compilation 33 ===
-** spline1   === End of Compilation 34 ===
-** spline2   === End of Compilation 35 ===
-** etor   === End of Compilation 36 ===
-** etor_d   === End of Compilation 37 ===
-** eback_sc_corr   === End of Compilation 38 ===
-** multibody   === End of Compilation 39 ===
-** esccorr   === End of Compilation 40 ===
-** pack_buffer   === End of Compilation 41 ===
-** unpack_buffer   === End of Compilation 42 ===
-** multibody_hb   === End of Compilation 43 ===
-** multibody_eello   === End of Compilation 44 ===
-** ehbcorr   === End of Compilation 45 ===
-** calc_eello   === End of Compilation 46 ===
-** kernel   === End of Compilation 47 ===
-** eello4   === End of Compilation 48 ===
-** eello5   === End of Compilation 49 ===
-** eello6   === End of Compilation 50 ===
-** eello6_graph1   === End of Compilation 51 ===
-** eello6_graph2   === End of Compilation 52 ===
-** eello6_graph3   === End of Compilation 53 ===
-** eello6_graph4   === End of Compilation 54 ===
-** eello_turn6   === End of Compilation 55 ===
-** scalar   === End of Compilation 56 ===
-** matvec2   === End of Compilation 57 ===
-** matmat2   === End of Compilation 58 ===
-** scalar2   === End of Compilation 59 ===
-** transpose2   === End of Compilation 60 ===
-** transpose   === End of Compilation 61 ===
-** prodmat3   === End of Compilation 62 ===
-1501-510  Compilation successful for file energy_p_new.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  energy_p_new-sep.F
-** sscale   === End of Compilation 1 ===
-** elj_long   === End of Compilation 2 ===
-** elj_short   === End of Compilation 3 ===
-** eljk_long   === End of Compilation 4 ===
-** eljk_short   === End of Compilation 5 ===
-** ebp_long   === End of Compilation 6 ===
-** ebp_short   === End of Compilation 7 ===
-** egb_long   === End of Compilation 8 ===
-** egb_short   === End of Compilation 9 ===
-** egbv_long   === End of Compilation 10 ===
-** egbv_short   === End of Compilation 11 ===
-** sc_grad_scale   === End of Compilation 12 ===
-** eelec_scale   === End of Compilation 13 ===
-** eelecij_scale   === End of Compilation 14 ===
-** evdwpp_long   === End of Compilation 15 ===
-** evdwpp_short   === End of Compilation 16 ===
-** escp_long   === End of Compilation 17 ===
-** escp_short   === End of Compilation 18 ===
-1501-510  Compilation successful for file energy_p_new-sep.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  gradient_p.F
-** gradient   === End of Compilation 1 ===
-** grad_restr   === End of Compilation 2 ===
-** cartgrad   === End of Compilation 3 ===
-** zerograd   === End of Compilation 4 ===
-** fdum   === End of Compilation 5 ===
-1501-510  Compilation successful for file gradient_p.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  minimize_p.F
-** minimize   === End of Compilation 1 ===
-** ergastulum   === End of Compilation 2 ===
-** func   === End of Compilation 3 ===
-** func_restr   === End of Compilation 4 ===
-** x2xx   === End of Compilation 5 ===
-** xx2x   === End of Compilation 6 ===
-** minim_dc   === End of Compilation 7 ===
-** func_dc   === End of Compilation 8 ===
-** grad_dc   === End of Compilation 9 ===
-1501-510  Compilation successful for file minimize_p.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  sumsld.f
-** sumsl   === End of Compilation 1 ===
-** sumit   === End of Compilation 2 ===
-** dbdog   === End of Compilation 3 ===
-** ltvmul   === End of Compilation 4 ===
-** lupdat   === End of Compilation 5 ===
-** lvmul   === End of Compilation 6 ===
-** vvmulp   === End of Compilation 7 ===
-** wzbfgs   === End of Compilation 8 ===
-1501-510  Compilation successful for file sumsld.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  cored.f
-** assst   === End of Compilation 1 ===
-** deflt   === End of Compilation 2 ===
-** dotprd   === End of Compilation 3 ===
-** itsum   === End of Compilation 4 ===
-** litvmu   === End of Compilation 5 ===
-** livmul   === End of Compilation 6 ===
-** parck   === End of Compilation 7 ===
-** reldst   === End of Compilation 8 ===
-** vaxpy   === End of Compilation 9 ===
-** vcopy   === End of Compilation 10 ===
-** vdflt   === End of Compilation 11 ===
-** vscopy   === End of Compilation 12 ===
-** v2norm   === End of Compilation 13 ===
-** humsl   === End of Compilation 14 ===
-** humit   === End of Compilation 15 ===
-** dupdu   === End of Compilation 16 ===
-** gqtst   === End of Compilation 17 ===
-** lsqrt   === End of Compilation 18 ===
-** lsvmin   === End of Compilation 19 ===
-** slvmul   === End of Compilation 20 ===
-1501-510  Compilation successful for file cored.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  rmdd.f
-** imdcon   === End of Compilation 1 ===
-** rmdcon   === End of Compilation 2 ===
-1501-510  Compilation successful for file rmdd.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  geomout.F
-** pdbout   === End of Compilation 1 ===
-** mol2out   === End of Compilation 2 ===
-** intout   === End of Compilation 3 ===
-** briefout   === End of Compilation 4 ===
-** cartoutx   === End of Compilation 5 ===
-** cartout   === End of Compilation 6 ===
-** statout   === End of Compilation 7 ===
-** gyrate   === End of Compilation 8 ===
-1501-510  Compilation successful for file geomout.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  readpdb.f
-** readpdb   === End of Compilation 1 ===
-** int_from_cart   === End of Compilation 2 ===
-** sc_loc_geom   === End of Compilation 3 ===
-** sccenter   === End of Compilation 4 ===
-** bond_regular   === End of Compilation 5 ===
-1501-510  Compilation successful for file readpdb.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  regularize.F
-** regularize   === End of Compilation 1 ===
-1501-510  Compilation successful for file regularize.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  thread.F
-** thread_seq   === End of Compilation 1 ===
-** write_thread_summary   === End of Compilation 2 ===
-** sc_conf   === End of Compilation 3 ===
-** write_stat_thread   === End of Compilation 4 ===
-1501-510  Compilation successful for file thread.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o fitsq.o fitsq.f
-** fitsq   === End of Compilation 1 ===
-** sivade   === End of Compilation 2 ===
-** givns   === End of Compilation 3 ===
-** switch   === End of Compilation 4 ===
-** mvvad   === End of Compilation 5 ===
-** det   === End of Compilation 6 ===
-** mmmul   === End of Compilation 7 ===
-** matvec   === End of Compilation 8 ===
-1501-510  Compilation successful for file fitsq.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  mcm.F
-** mcm_setup   === End of Compilation 1 ===
-** do_mcm   === End of Compilation 2 ===
-** execute_slave   === End of Compilation 3 ===
-** statprint   === End of Compilation 4 ===
-** heat   === End of Compilation 5 ===
-** cool   === End of Compilation 6 ===
-** zapis   === End of Compilation 7 ===
-** perturb   === End of Compilation 8 ===
-** selectmove   === End of Compilation 9 ===
-** gen_psi   === End of Compilation 10 ===
-** metropolis   === End of Compilation 11 ===
-** conf_comp   === End of Compilation 12 ===
-** dif_ang   === End of Compilation 13 ===
-** add2cache   === End of Compilation 14 ===
-** rm_from_cache   === End of Compilation 15 ===
-1501-510  Compilation successful for file mcm.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  mc.F
-** monte_carlo   === End of Compilation 1 ===
-** accept_mc   === End of Compilation 2 ===
-** icialosc   === End of Compilation 3 ===
-** entropia   === End of Compilation 4 ===
-1501-510  Compilation successful for file mc.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o bond_move.o bond_move.f
-** bond_move   === End of Compilation 1 ===
-1501-510  Compilation successful for file bond_move.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o refsys.o refsys.f
-** refsys   === End of Compilation 1 ===
-1501-510  Compilation successful for file refsys.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o check_sc_distr.o check_sc_distr.f
-"check_sc_distr.f", line 30.16: 1513-029 (W) The number of arguments to "gen_side" differs from the number of arguments in a previous reference. You should use the OPTIONAL attribute and an explicit interface to define a procedure with optional arguments.
-** check_sc_distr   === End of Compilation 1 ===
-1501-510  Compilation successful for file check_sc_distr.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o check_bond.o check_bond.f
-** check_bond   === End of Compilation 1 ===
-1501-510  Compilation successful for file check_bond.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o contact.o contact.f
-** contact   === End of Compilation 1 ===
-** contact_fract   === End of Compilation 2 ===
-** contact_fract_nn   === End of Compilation 3 ===
-** hairpin   === End of Compilation 4 ===
-1501-510  Compilation successful for file contact.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o djacob.o djacob.f
-** djacob   === End of Compilation 1 ===
-1501-510  Compilation successful for file djacob.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  eigen.f
-** einvit   === End of Compilation 1 ===
-** elau   === End of Compilation 2 ===
-** epslon   === End of Compilation 3 ===
-** eqlrat   === End of Compilation 4 ===
-** estpi1   === End of Compilation 5 ===
-** etrbk3   === End of Compilation 6 ===
-** etred3   === End of Compilation 7 ===
-** evvrsp   === End of Compilation 8 ===
-** freda   === End of Compilation 9 ===
-** giveis   === End of Compilation 10 ===
-** gldiag   === End of Compilation 11 ===
-** imtqlv   === End of Compilation 12 ===
-** jacdg   === End of Compilation 13 ===
-** jacdia   === End of Compilation 14 ===
-** jacord   === End of Compilation 15 ===
-** tinvtb   === End of Compilation 16 ===
-** tql2   === End of Compilation 17 ===
-** trbk3b   === End of Compilation 18 ===
-** tred3b   === End of Compilation 19 ===
-1501-510  Compilation successful for file eigen.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  blas.f
-** dasum   === End of Compilation 1 ===
-** daxpy   === End of Compilation 2 ===
-** dcopy   === End of Compilation 3 ===
-** ddot   === End of Compilation 4 ===
-** dnrm2   === End of Compilation 5 ===
-** drot   === End of Compilation 6 ===
-** drotg   === End of Compilation 7 ===
-** dscal   === End of Compilation 8 ===
-** dswap   === End of Compilation 9 ===
-** idamax   === End of Compilation 10 ===
-** dgemv   === End of Compilation 11 ===
-1501-510  Compilation successful for file blas.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  add.f
-** abrt   === End of Compilation 1 ===
-** vclr   === End of Compilation 2 ===
-1501-510  Compilation successful for file add.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  entmcm.F
-** entmcm   === End of Compilation 1 ===
-** accepting   === End of Compilation 2 ===
-** read_pool   === End of Compilation 3 ===
-1501-510  Compilation successful for file entmcm.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  minim_mcmf.F
-** minim_mcmf   === End of Compilation 1 ===
-1501-510  Compilation successful for file minim_mcmf.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  together.F
-** together   === End of Compilation 1 ===
-** feedin   === End of Compilation 2 ===
-** getx   === End of Compilation 3 ===
-** putx   === End of Compilation 4 ===
-** putx2   === End of Compilation 5 ===
-** prune_bank   === End of Compilation 6 ===
-** reminimize   === End of Compilation 7 ===
-** send   === End of Compilation 8 ===
-** recv   === End of Compilation 9 ===
-** history_append   === End of Compilation 10 ===
-1501-510  Compilation successful for file together.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  csa.f
-** make_array   === End of Compilation 1 ===
-** make_ranvar   === End of Compilation 2 ===
-** make_ranvar_reg   === End of Compilation 3 ===
-** from_pdb   === End of Compilation 4 ===
-** from_int   === End of Compilation 5 ===
-** dihang_to_c   === End of Compilation 6 ===
-1501-510  Compilation successful for file csa.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  minim_jlee.F
-** minim_jlee   === End of Compilation 1 ===
-** check_var   === End of Compilation 2 ===
-1501-510  Compilation successful for file minim_jlee.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  shift.F
-** csa_read   === End of Compilation 1 ===
-** initial_write   === End of Compilation 2 ===
-** restart_write   === End of Compilation 3 ===
-1501-510  Compilation successful for file shift.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  diff12.f
-** get_diff12   === End of Compilation 1 ===
-1501-510  Compilation successful for file diff12.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  bank.F
-** refresh_bank   === End of Compilation 1 ===
-** replace_bvar   === End of Compilation 2 ===
-** write_rbank   === End of Compilation 3 ===
-** read_rbank   === End of Compilation 4 ===
-** write_bank   === End of Compilation 5 ===
-** write_bank_reminimized   === End of Compilation 6 ===
-** read_bank   === End of Compilation 7 ===
-** write_bank1   === End of Compilation 8 ===
-** save_is   === End of Compilation 9 ===
-** select_is   === End of Compilation 10 ===
-** get_is_ran   === End of Compilation 11 ===
-** get_is   === End of Compilation 12 ===
-** select_iseed_max   === End of Compilation 13 ===
-** select_iseed_min   === End of Compilation 14 ===
-** select_iseed_far   === End of Compilation 15 ===
-** find_min   === End of Compilation 16 ===
-** write_csa_pdb   === End of Compilation 17 ===
-** find_max   === End of Compilation 18 ===
-** get_diff   === End of Compilation 19 ===
-** estimate_cutdif   === End of Compilation 20 ===
-** get_is_max   === End of Compilation 21 ===
-1501-510  Compilation successful for file bank.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  newconf.f
-** make_var   === End of Compilation 1 ===
-** check_old   === End of Compilation 2 ===
-** newconf1rr   === End of Compilation 3 ===
-** newconf1br   === End of Compilation 4 ===
-** newconf1bb   === End of Compilation 5 ===
-** newconf1arr   === End of Compilation 6 ===
-** newconf1abr   === End of Compilation 7 ===
-** newconf1abb   === End of Compilation 8 ===
-** newconf_residue   === End of Compilation 9 ===
-** newconf_copy   === End of Compilation 10 ===
-** newconf_residue_hairpin   === End of Compilation 11 ===
-** gen_hairpin   === End of Compilation 12 ===
-** select_frag   === End of Compilation 13 ===
-1501-510  Compilation successful for file newconf.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  ran.f
-** ran0   === End of Compilation 1 ===
-** ran1   === End of Compilation 2 ===
-** ran2   === End of Compilation 3 ===
-** ran3   === End of Compilation 4 ===
-1501-510  Compilation successful for file ran.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o indexx.o indexx.f
-** indexx   === End of Compilation 1 ===
-1501-510  Compilation successful for file indexx.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  MP.F
-** init_task   === End of Compilation 1 ===
-** finish_task   === End of Compilation 2 ===
-** pattern_receive   === End of Compilation 3 ===
-** pattern_send   === End of Compilation 4 ===
-** send_stop_sig   === End of Compilation 5 ===
-** recv_stop_sig   === End of Compilation 6 ===
-** send_mcm_info   === End of Compilation 7 ===
-** receive_mcm_info   === End of Compilation 8 ===
-** send_thread_results   === End of Compilation 9 ===
-** receive_thread_results   === End of Compilation 10 ===
-1501-510  Compilation successful for file MP.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  compare_s1.F
-** compare_s1   === End of Compilation 1 ===
-1501-510  Compilation successful for file compare_s1.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o prng.o prng.f
-"prng.f", line 54.45: 1513-041 (W) Arguments of the wrong type were specified for the INTRINSIC procedure "ishft".
-** prng_next   === End of Compilation 1 ===
-"prng.f", line 81.44: 1513-041 (W) Arguments of the wrong type were specified for the INTRINSIC procedure "ishft".
-** vprng   === End of Compilation 2 ===
-** prng_chkpnt   === End of Compilation 3 ===
-** prng_restart   === End of Compilation 4 ===
-** prngblk   === End of Compilation 5 ===
-1501-510  Compilation successful for file prng.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  test.F
-** test   === End of Compilation 1 ===
-** test_n16   === End of Compilation 2 ===
-** test_local   === End of Compilation 3 ===
-** test_sc   === End of Compilation 4 ===
-** bgrow   === End of Compilation 5 ===
-** test11   === End of Compilation 6 ===
-** test3   === End of Compilation 7 ===
-** test__   === End of Compilation 8 ===
-** secondary   === End of Compilation 9 ===
-** write_pdb   === End of Compilation 10 ===
-** contact_cp2   === End of Compilation 11 ===
-** contact_cp   === End of Compilation 12 ===
-** contact_cp_min   === End of Compilation 13 ===
-** softreg   === End of Compilation 14 ===
-** beta_slide   === End of Compilation 15 ===
-** beta_zip   === End of Compilation 16 ===
-1501-510  Compilation successful for file test.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o banach.o banach.f
-** banach   === End of Compilation 1 ===
-** banaii   === End of Compilation 2 ===
-** matinvert   === End of Compilation 3 ===
-1501-510  Compilation successful for file banach.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o distfit.o distfit.f
-** distfit   === End of Compilation 1 ===
-** rdif   === End of Compilation 2 ===
-** rderiv   === End of Compilation 3 ===
-** heval   === End of Compilation 4 ===
-** vec   === End of Compilation 5 ===
-** transfer   === End of Compilation 6 ===
-1501-510  Compilation successful for file distfit.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  rmsd.F
-** rms_nac_nnc   === End of Compilation 1 ===
-** rmsd   === End of Compilation 2 ===
-** rmsd_csa   === End of Compilation 3 ===
-1501-510  Compilation successful for file rmsd.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o elecont.o elecont.f
-** elecont   === End of Compilation 1 ===
-** secondary2   === End of Compilation 2 ===
-** freeres   === End of Compilation 3 ===
-1501-510  Compilation successful for file elecont.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  dihed_cons.F
-** secstrp2dihc   === End of Compilation 1 ===
-** read_secstr_pred   === End of Compilation 2 ===
-1501-510  Compilation successful for file dihed_cons.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  sc_move.F
-** sc_move   === End of Compilation 1 ===
-** single_sc_move   === End of Compilation 2 ===
-** sc_minimize   === End of Compilation 3 ===
-** minimize_sc1   === End of Compilation 4 ===
-** func_restr1   === End of Compilation 5 ===
-** grad_restr1   === End of Compilation 6 ===
-** egb1   === End of Compilation 7 ===
-1501-510  Compilation successful for file sc_move.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o local_move.o local_move.f
-** local_move_init   === End of Compilation 1 ===
-** local_move   === End of Compilation 2 ===
-** output_tabs   === End of Compilation 3 ===
-** angles2tab   === End of Compilation 4 ===
-** minmax_angles   === End of Compilation 5 ===
-** construct_tab   === End of Compilation 6 ===
-** construct_ranges   === End of Compilation 7 ===
-** fix_no_moves   === End of Compilation 8 ===
-** move_res   === End of Compilation 9 ===
-** loc_test   === End of Compilation 10 ===
-1501-510  Compilation successful for file local_move.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  intcartderiv.F
-** intcartderiv   === End of Compilation 1 ===
-** checkintcartgrad   === End of Compilation 2 ===
-** chainbuild_cart   === End of Compilation 3 ===
-1501-510  Compilation successful for file intcartderiv.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  lagrangian_lesyng.F
-** lagrangian   === End of Compilation 1 ===
-** setup_md_matrices   === End of Compilation 2 ===
-** eigout   === End of Compilation 3 ===
-** matout   === End of Compilation 4 ===
-** matout1   === End of Compilation 5 ===
-** matout2   === End of Compilation 6 ===
-** ginv_mult   === End of Compilation 7 ===
-** fricmat_mult   === End of Compilation 8 ===
-1501-510  Compilation successful for file lagrangian_lesyng.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  stochfric.F
-** friction_force   === End of Compilation 1 ===
-** stochastic_force   === End of Compilation 2 ===
-** setup_fricmat   === End of Compilation 3 ===
-** sdarea   === End of Compilation 4 ===
-1501-510  Compilation successful for file stochfric.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o kinetic_lesyng.o kinetic_lesyng.f
-** kinetic   === End of Compilation 1 ===
-1501-510  Compilation successful for file kinetic_lesyng.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  MD_A-MTS.F
-** md   === End of Compilation 1 ===
-** velverlet_step   === End of Compilation 2 ===
-** respa_step   === End of Compilation 3 ===
-** respa_vel   === End of Compilation 4 ===
-** verlet1   === End of Compilation 5 ===
-** verlet2   === End of Compilation 6 ===
-** sddir_precalc   === End of Compilation 7 ===
-** sddir_verlet1   === End of Compilation 8 ===
-** sddir_verlet2   === End of Compilation 9 ===
-** max_accel   === End of Compilation 10 ===
-** predict_edrift   === End of Compilation 11 ===
-** verlet_bath   === End of Compilation 12 ===
-** init_md   === End of Compilation 13 ===
-** random_vel   === End of Compilation 14 ===
-1501-510  Compilation successful for file MD_A-MTS.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o moments.o moments.f
-** inertia_tensor   === End of Compilation 1 ===
-** angmom   === End of Compilation 2 ===
-** vcm_vel   === End of Compilation 3 ===
-1501-510  Compilation successful for file moments.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o int_to_cart.o int_to_cart.f
-** int_to_cart   === End of Compilation 1 ===
-1501-510  Compilation successful for file int_to_cart.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o surfatom.o surfatom.f
-** surfatom   === End of Compilation 1 ===
-1501-510  Compilation successful for file surfatom.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o sort.o sort.f
-** sort   === End of Compilation 1 ===
-** sort2   === End of Compilation 2 ===
-** sort3   === End of Compilation 3 ===
-** sort4   === End of Compilation 4 ===
-** sort5   === End of Compilation 5 ===
-** sort6   === End of Compilation 6 ===
-** sort7   === End of Compilation 7 ===
-** sort8   === End of Compilation 8 ===
-** sort9   === End of Compilation 9 ===
-1501-510  Compilation successful for file sort.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o muca_md.o muca_md.f
-** muca_delta   === End of Compilation 1 ===
-** muca_ene   === End of Compilation 2 ===
-** read_muca   === End of Compilation 3 ===
-** print_muca   === End of Compilation 4 ===
-** muca_update   === End of Compilation 5 ===
-** muca_factor   === End of Compilation 6 ===
-** spline   === End of Compilation 7 ===
-** splint   === End of Compilation 8 ===
-1501-510  Compilation successful for file muca_md.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  MREMD.F
-** mremd   === End of Compilation 1 ===
-** write1rst   === End of Compilation 2 ===
-** write1traj   === End of Compilation 3 ===
-** read1restart   === End of Compilation 4 ===
-** read1restart_old   === End of Compilation 5 ===
-1501-510  Compilation successful for file MREMD.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  rattle.F
-** rattle1   === End of Compilation 1 ===
-** rattle2   === End of Compilation 2 ===
-** rattle_brown   === End of Compilation 3 ===
-1501-510  Compilation successful for file rattle.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o gauss.o gauss.f
-** gauss   === End of Compilation 1 ===
-1501-510  Compilation successful for file gauss.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  energy_split-sep.F
-** etotal_long   === End of Compilation 1 ===
-** etotal_short   === End of Compilation 2 ===
-1501-510  Compilation successful for file energy_split-sep.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0  q_measure.F
-** qwolynes   === End of Compilation 1 ===
-** qwolynes_prim   === End of Compilation 2 ===
-** qwol_num   === End of Compilation 3 ===
-** econstrq   === End of Compilation 4 ===
-** deconstrq_num   === End of Compilation 5 ===
-1501-510  Compilation successful for file q_measure.F.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include  -c -o gnmr1.o gnmr1.f
-** gnmr1   === End of Compilation 1 ===
-** gnmr1prim   === End of Compilation 2 ===
-** harmonic   === End of Compilation 3 ===
-** harmonicprim   === End of Compilation 4 ===
-1501-510  Compilation successful for file gnmr1.f.
-cc -o compinfo compinfo.c
-./compinfo | true
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -c -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace -I/include cinfo.f
-** cinfo   === End of Compilation 1 ===
-1501-510  Compilation successful for file cinfo.f.
-/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -O0 -C -g -qarch=450 -qtune=450 -qdebug=function_trace unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o cartder.o checkder_p.o econstr_local.o energy_p_new.o energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o eigen.o blas.o add.o entmcm.o minim_mcmf.o together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o indexx.o MP.o compare_s1.o prng.o test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o sc_move.o local_move.o intcartderiv.o lagrangian_lesyng.o stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o q_measure.o gnmr1.o cinfo.o xdrf/libxdrf.a  -o ../bin/unres_MD_Tc_procor-newparm-O4-notau1.exe
-unres.o: In function `_main':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:53: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:167: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_md':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:169: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:182: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_mremd':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:184: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:207: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_eeval_or_minim':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:209: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:310: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_regularize':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:312: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:350: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_thread':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:352: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:360: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_mc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:362: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:391: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_mult_eeval_or_minim':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:393: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:688: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_checkgrad':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:690: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:754: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_map':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:756: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:761: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_csa':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:763: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:777: undefined reference to `__func_trace_exit'
-unres.o: In function `exec_softreg':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:779: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/unres.F:804: undefined reference to `__func_trace_exit'
-arcos.o: In function `arcos':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/arcos.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/arcos.f:6: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/arcos.f:8: undefined reference to `__func_trace_exit'
-cartprint.o: In function `cartprint':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cartprint.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cartprint.f:19: undefined reference to `__func_trace_exit'
-chainbuild.o: In function `chainbuild':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:64: undefined reference to `__func_trace_exit'
-chainbuild.o: In function `orig_frame':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:66: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:134: undefined reference to `__func_trace_exit'
-chainbuild.o: In function `locate_next_res':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:136: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:207: undefined reference to `__func_trace_exit'
-chainbuild.o: In function `locate_side_chain':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:209: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/chainbuild.F:274: undefined reference to `__func_trace_exit'
-convert.o: In function `geom_to_var':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:37: undefined reference to `__func_trace_exit'
-convert.o: In function `var_to_geom':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:39: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:69: undefined reference to `__func_trace_exit'
-convert.o: In function `convert_side':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:71: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:83: undefined reference to `__func_trace_exit'
-convert.o: In function `reduce':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:86: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:112: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:151: undefined reference to `__func_trace_exit'
-convert.o: In function `thetnorm':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:154: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:163: undefined reference to `__func_trace_exit'
-convert.o: In function `var_to_geom_restr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:166: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/convert.f:195: undefined reference to `__func_trace_exit'
-initialize_p.o: In function `(block data)_(block)':
-(.text+0x2c): undefined reference to `__func_trace_enter'
-initialize_p.o: In function `(block data)_(block)':
-(.text+0x40): undefined reference to `__func_trace_exit'
-initialize_p.o: In function `initialize':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:13: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:246: undefined reference to `__func_trace_exit'
-initialize_p.o: In function `(block data)_nazwy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:246: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:246: undefined reference to `__func_trace_exit'
-initialize_p.o: In function `init_int_table':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:274: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:818: undefined reference to `__func_trace_exit'
-initialize_p.o: In function `int_bounds':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:821: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:843: undefined reference to `__func_trace_exit'
-initialize_p.o: In function `int_bounds1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:845: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:867: undefined reference to `__func_trace_exit'
-initialize_p.o: In function `int_partition':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:869: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:900: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:906: undefined reference to `__func_trace_exit'
-initialize_p.o: In function `hpb_partition':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:910: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/initialize_p.F:930: undefined reference to `__func_trace_exit'
-matmult.o: In function `matmult':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/matmult.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/matmult.f:18: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `readrtns':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:54: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_control':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:56: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:219: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_remdpar':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:221: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:299: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_mdpar':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:301: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:501: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `molread':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:503: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1070: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `seq_comp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1072: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1079: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1083: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_bridge':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1086: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1170: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_x':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1172: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1207: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1208: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_threadbase':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1211: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1254: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `setup_var':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1256: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1294: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `gen_dist_constr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1296: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1347: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `map_read':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1349: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1393: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `csaread':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1395: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1456: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `mcmread':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1558: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1622: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_minim':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1624: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1645: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_angles':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1647: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1671: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1672: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `reada':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1675: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1691: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `readi':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1693: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1709: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `multreadi':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1711: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1727: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `multreada':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1729: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1745: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `openunits':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:1747: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2074: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `card_concat':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2076: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2093: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `readrst':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2095: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2114: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_fragments':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2116: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2157: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `read_dist_constr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2159: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2267: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `flush':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2275: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2278: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `copy_to_tmp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2281: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2298: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `move_from_tmp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2300: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2311: undefined reference to `__func_trace_exit'
-readrtns_CSA.o: In function `random_init':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2313: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readrtns_CSA.F:2397: undefined reference to `__func_trace_exit'
-parmread.o: In function `parmread':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/parmread.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/parmread.F:907: undefined reference to `__func_trace_exit'
-parmread.o: In function `getenv_loc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/parmread.F:910: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/parmread.F:953: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `gen_rand_conf':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:30: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:55: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:74: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:86: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:103: undefined reference to `__func_trace_exit'
-gen_rand_conf.o:/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:118: more undefined references to `__func_trace_exit' follow
-gen_rand_conf.o: In function `overlap':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:127: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:136: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:152: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:167: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:180: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:197: undefined reference to `__func_trace_exit'
-gen_rand_conf.o:/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:201: more undefined references to `__func_trace_exit' follow
-gen_rand_conf.o: In function `gen_phi':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:204: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:212: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `gen_theta':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:215: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:257: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `gen_side':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:260: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:535: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `ran_number':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:537: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:551: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `iran_num':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:554: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:573: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `binorm':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:576: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:589: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `anorm_distr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:592: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:601: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `mult_norm':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:604: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:658: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `mult_norm1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:660: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:724: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `overlap_sc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:727: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:795: undefined reference to `__func_trace_exit'
-gen_rand_conf.o: In function `overlap_sc_list':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:797: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gen_rand_conf.F:885: undefined reference to `__func_trace_exit'
-printmat.o: In function `printmat':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/printmat.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/printmat.f:16: undefined reference to `__func_trace_exit'
-map.o: In function `map':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/map.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/map.f:89: undefined reference to `__func_trace_exit'
-pinorm.o: In function `pinorm':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/pinorm.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/pinorm.f:16: undefined reference to `__func_trace_exit'
-randgens.o: In function `vrnd':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:9: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:26: undefined reference to `__func_trace_exit'
-randgens.o: In function `rndv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:29: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:57: undefined reference to `__func_trace_exit'
-randgens.o: In function `vrndst':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:61: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:72: undefined reference to `__func_trace_exit'
-randgens.o: In function `vrndin':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:75: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:80: undefined reference to `__func_trace_exit'
-randgens.o: In function `vrndou':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:83: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:89: undefined reference to `__func_trace_exit'
-randgens.o: In function `rnunf':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:90: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/randgens.f:98: undefined reference to `__func_trace_exit'
-rescode.o: In function `rescode':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rescode.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rescode.f:13: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rescode.f:22: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rescode.f:31: undefined reference to `__func_trace_exit'
-intcor.o: In function `alpha':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcor.f:4: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcor.f:22: undefined reference to `__func_trace_exit'
-intcor.o: In function `beta':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcor.f:27: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcor.f:72: undefined reference to `__func_trace_exit'
-intcor.o: In function `dist':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcor.f:77: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcor.f:89: undefined reference to `__func_trace_exit'
-timing.o: In function `set_timers':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:6: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:45: undefined reference to `__func_trace_exit'
-timing.o: In function `stopx':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:47: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:127: undefined reference to `__func_trace_exit'
-timing.o: In function `ovrtim':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:130: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:152: undefined reference to `__func_trace_exit'
-timing.o: In function `tcpu':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:155: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:241: undefined reference to `__func_trace_exit'
-timing.o: In function `dajczas':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:244: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/timing.F:262: undefined reference to `__func_trace_exit'
-misc.o: In function `find_arg':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:6: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:29: undefined reference to `__func_trace_exit'
-misc.o: In function `find_group':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:31: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:45: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:47: undefined reference to `__func_trace_exit'
-misc.o: In function `iblnk':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:49: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:54: undefined reference to `__func_trace_exit'
-misc.o: In function `ilen':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:56: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:67: undefined reference to `__func_trace_exit'
-misc.o: In function `in_keywd_set':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:69: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:76: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:81: undefined reference to `__func_trace_exit'
-misc.o: In function `lcase':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:83: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:106: undefined reference to `__func_trace_exit'
-misc.o: In function `lcom':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:107: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:114: undefined reference to `__func_trace_exit'
-misc.o: In function `lower_case':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:116: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:119: undefined reference to `__func_trace_exit'
-misc.o: In function `mykey':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:121: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:161: undefined reference to `__func_trace_exit'
-misc.o: In function `numstr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:162: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:179: undefined reference to `__func_trace_exit'
-misc.o: In function `ucase':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:180: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/misc.f:203: undefined reference to `__func_trace_exit'
-intlocal.o: In function `integral':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:59: undefined reference to `__func_trace_exit'
-intlocal.o: In function `integral3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:61: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:149: undefined reference to `__func_trace_exit'
-intlocal.o: In function `integral5':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:151: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:226: undefined reference to `__func_trace_exit'
-intlocal.o: In function `integral_turn6':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:228: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:281: undefined reference to `__func_trace_exit'
-intlocal.o: In function `integral6':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:283: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:374: undefined reference to `__func_trace_exit'
-intlocal.o: In function `integral3a':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:376: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:423: undefined reference to `__func_trace_exit'
-intlocal.o: In function `integral4a':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:425: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:476: undefined reference to `__func_trace_exit'
-intlocal.o: In function `elocal':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:478: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:503: undefined reference to `__func_trace_exit'
-intlocal.o: In function `ele':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:506: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intlocal.f:516: undefined reference to `__func_trace_exit'
-cartder.o: In function `cartder':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cartder.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cartder.F:313: undefined reference to `__func_trace_exit'
-checkder_p.o: In function `check_cartgrad':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:172: undefined reference to `__func_trace_exit'
-checkder_p.o: In function `check_ecart':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:174: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:249: undefined reference to `__func_trace_exit'
-checkder_p.o: In function `check_ecartint':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:251: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:397: undefined reference to `__func_trace_exit'
-checkder_p.o: In function `int_from_cart1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:399: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:514: undefined reference to `__func_trace_exit'
-checkder_p.o: In function `check_eint':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:516: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/checkder_p.F:599: undefined reference to `__func_trace_exit'
-econstr_local.o: In function `econstr_back':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/econstr_local.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/econstr_local.F:91: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `etotal':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:287: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `sum_energy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:289: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:401: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `sum_gradient':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:403: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:696: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `rescale_weights':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:698: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:752: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `enerprint':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:754: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:856: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `elj':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:858: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1010: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eljk':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1012: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1092: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `ebp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1094: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1213: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `egb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1215: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1357: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `egbv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1359: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1481: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `sc_angular':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1483: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1549: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `sc_grad':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1551: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1605: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `e_softsphere':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1607: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1680: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eelec_soft_sphere':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1682: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1771: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `vec_and_deriv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1773: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1953: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `check_vecgrad':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:1955: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:2037: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `set_matrices':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:2039: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:2511: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eelec':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:2513: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:2672: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eelecij':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:2674: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3312: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eturn3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3314: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3412: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eturn4':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3414: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3587: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `vecpr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3589: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3596: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `unormderiv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3598: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3620: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `escp_soft_sphere':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3622: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3711: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `escp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3713: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3825: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `edis':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3827: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3897: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `ssbond_ene':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3899: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3981: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `ebond':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:3983: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:4059: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `ebend':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:4275: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:4460: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `esc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:4753: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5070: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `enesc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5072: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5107: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `gcont':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5111: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5142: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `splinthet':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5144: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5158: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `spline1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5160: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5173: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `spline2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5175: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5187: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `etor':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5287: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5378: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `etor_d':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5380: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5445: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eback_sc_corr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5448: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5496: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `multibody':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5498: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5554: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `esccorr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5556: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5592: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `pack_buffer':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5596: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5621: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `unpack_buffer':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5623: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5650: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `multibody_hb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5653: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5845: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `multibody_eello':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:5847: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6104: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `ehbcorr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6106: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6171: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `calc_eello':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6237: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6569: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `kernel':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6571: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6615: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello4':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6617: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6728: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello5':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:6731: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7114: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello6':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7117: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7248: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello6_graph1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7251: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7352: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello6_graph2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7355: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7537: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello6_graph3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7540: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7651: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello6_graph4':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7654: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7895: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `eello_turn6':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:7898: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8216: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `scalar':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8220: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8236: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `matvec2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8239: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8259: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `matmat2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8261: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8287: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `scalar2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8290: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8297: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `transpose2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8302: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8314: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `transpose':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8316: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8326: undefined reference to `__func_trace_exit'
-energy_p_new.o: In function `prodmat3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8328: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new.F:8374: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `sscale':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:13: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `elj_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:16: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:100: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `elj_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:102: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:186: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `eljk_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:188: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:274: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `eljk_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:276: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:362: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `ebp_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:364: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:490: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `ebp_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:492: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:618: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `egb_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:620: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:771: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `egb_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:773: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:923: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `egbv_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:925: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1055: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `egbv_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1057: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1187: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `sc_grad_scale':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1189: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1240: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `eelec_scale':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1242: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1392: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `eelecij_scale':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:1394: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2075: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `evdwpp_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2077: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2174: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `evdwpp_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2176: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2273: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `escp_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2275: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2389: undefined reference to `__func_trace_exit'
-energy_p_new-sep.o: In function `escp_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2391: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_p_new-sep.F:2505: undefined reference to `__func_trace_exit'
-gradient_p.o: In function `gradient':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:100: undefined reference to `__func_trace_exit'
-gradient_p.o: In function `grad_restr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:102: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:250: undefined reference to `__func_trace_exit'
-gradient_p.o: In function `cartgrad':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:252: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:319: undefined reference to `__func_trace_exit'
-gradient_p.o: In function `zerograd':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:321: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:389: undefined reference to `__func_trace_exit'
-gradient_p.o: In function `fdum':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:391: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gradient_p.F:393: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `minimize':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:117: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `ergastulum':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:120: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:223: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `func':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:226: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:259: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `func_restr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:261: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:293: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `x2xx':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:295: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:340: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `xx2x':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:342: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:385: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `minim_dc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:388: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:505: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `func_dc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:507: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:553: undefined reference to `__func_trace_exit'
-minimize_p.o: In function `grad_dc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:555: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minimize_p.F:625: undefined reference to `__func_trace_exit'
-sumsld.o: In function `sumsl':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:479: undefined reference to `__func_trace_exit'
-sumsld.o: In function `sumit':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:480: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:927: undefined reference to `__func_trace_exit'
-sumsld.o: In function `dbdog':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:928: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1136: undefined reference to `__func_trace_exit'
-sumsld.o: In function `ltvmul':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1137: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1167: undefined reference to `__func_trace_exit'
-sumsld.o: In function `lupdat':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1168: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1310: undefined reference to `__func_trace_exit'
-sumsld.o: In function `lvmul':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1311: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1343: undefined reference to `__func_trace_exit'
-sumsld.o: In function `vvmulp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1344: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1361: undefined reference to `__func_trace_exit'
-sumsld.o: In function `wzbfgs':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1362: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sumsld.f:1446: undefined reference to `__func_trace_exit'
-cored.o: In function `assst':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:514: undefined reference to `__func_trace_exit'
-cored.o: In function `deflt':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:515: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:627: undefined reference to `__func_trace_exit'
-cored.o: In function `dotprd':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:628: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:666: undefined reference to `__func_trace_exit'
-cored.o: In function `itsum':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:669: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:929: undefined reference to `__func_trace_exit'
-cored.o: In function `litvmu':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:930: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:966: undefined reference to `__func_trace_exit'
-cored.o: In function `livmul':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:967: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1002: undefined reference to `__func_trace_exit'
-cored.o: In function `parck':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1003: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1328: undefined reference to `__func_trace_exit'
-cored.o: In function `reldst':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1329: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1357: undefined reference to `__func_trace_exit'
-cored.o: In function `vaxpy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1383: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1395: undefined reference to `__func_trace_exit'
-cored.o: In function `vcopy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1396: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1408: undefined reference to `__func_trace_exit'
-cored.o: In function `vdflt':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1409: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1514: undefined reference to `__func_trace_exit'
-cored.o: In function `vscopy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1515: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1527: undefined reference to `__func_trace_exit'
-cored.o: In function `v2norm':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1528: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1586: undefined reference to `__func_trace_exit'
-cored.o: In function `humsl':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1589: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1728: undefined reference to `__func_trace_exit'
-cored.o: In function `humit':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:1729: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2177: undefined reference to `__func_trace_exit'
-cored.o: In function `dupdu':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2178: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2225: undefined reference to `__func_trace_exit'
-cored.o: In function `gqtst':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2226: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2852: undefined reference to `__func_trace_exit'
-cored.o: In function `lsqrt':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2853: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2922: undefined reference to `__func_trace_exit'
-cored.o: In function `lsvmin':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:2923: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:3102: undefined reference to `__func_trace_exit'
-cored.o: In function `slvmul':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:3105: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cored.f:3151: undefined reference to `__func_trace_exit'
-rmdd.o: In function `imdcon':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmdd.f:4: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmdd.f:29: undefined reference to `__func_trace_exit'
-rmdd.o: In function `rmdcon':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmdd.f:32: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmdd.f:157: undefined reference to `__func_trace_exit'
-geomout.o: In function `pdbout':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:120: undefined reference to `__func_trace_exit'
-geomout.o: In function `mol2out':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:122: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:177: undefined reference to `__func_trace_exit'
-geomout.o: In function `intout':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:179: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:199: undefined reference to `__func_trace_exit'
-geomout.o: In function `briefout':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:201: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:236: undefined reference to `__func_trace_exit'
-geomout.o: In function `cartoutx':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:248: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:277: undefined reference to `__func_trace_exit'
-geomout.o: In function `cartout':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:280: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:371: undefined reference to `__func_trace_exit'
-geomout.o: In function `statout':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:374: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:443: undefined reference to `__func_trace_exit'
-geomout.o: In function `gyrate':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:445: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/geomout.F:471: undefined reference to `__func_trace_exit'
-readpdb.o: In function `readpdb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:192: undefined reference to `__func_trace_exit'
-readpdb.o: In function `int_from_cart':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:194: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:285: undefined reference to `__func_trace_exit'
-readpdb.o: In function `sc_loc_geom':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:287: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:374: undefined reference to `__func_trace_exit'
-readpdb.o: In function `sccenter':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:376: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:389: undefined reference to `__func_trace_exit'
-readpdb.o: In function `bond_regular':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:391: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/readpdb.f:407: undefined reference to `__func_trace_exit'
-regularize.o: In function `regularize':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/regularize.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/regularize.F:76: undefined reference to `__func_trace_exit'
-thread.o: In function `thread_seq':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:355: undefined reference to `__func_trace_exit'
-thread.o: In function `write_thread_summary':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:357: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:460: undefined reference to `__func_trace_exit'
-thread.o: In function `sc_conf':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:462: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:517: undefined reference to `__func_trace_exit'
-thread.o: In function `write_stat_thread':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:519: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/thread.F:549: undefined reference to `__func_trace_exit'
-fitsq.o: In function `fitsq':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:87: undefined reference to `__func_trace_exit'
-fitsq.o: In function `sivade':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:88: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:270: undefined reference to `__func_trace_exit'
-fitsq.o: In function `givns':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:271: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:292: undefined reference to `__func_trace_exit'
-fitsq.o: In function `switch':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:293: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:309: undefined reference to `__func_trace_exit'
-fitsq.o: In function `mvvad':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:310: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:323: undefined reference to `__func_trace_exit'
-fitsq.o: In function `det':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:324: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:329: undefined reference to `__func_trace_exit'
-fitsq.o: In function `mmmul':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:331: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:340: undefined reference to `__func_trace_exit'
-fitsq.o: In function `matvec':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:341: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/fitsq.f:352: undefined reference to `__func_trace_exit'
-mcm.o: In function `mcm_setup':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:87: undefined reference to `__func_trace_exit'
-mcm.o: In function `do_mcm':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:412: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:777: undefined reference to `__func_trace_exit'
-mcm.o: In function `execute_slave':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:779: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:872: undefined reference to `__func_trace_exit'
-mcm.o: In function `statprint':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:875: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:913: undefined reference to `__func_trace_exit'
-mcm.o: In function `heat':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:915: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:952: undefined reference to `__func_trace_exit'
-mcm.o: In function `cool':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:954: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:968: undefined reference to `__func_trace_exit'
-mcm.o: In function `zapis':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:970: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1003: undefined reference to `__func_trace_exit'
-mcm.o: In function `perturb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1005: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1216: undefined reference to `__func_trace_exit'
-mcm.o: In function `selectmove':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1218: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1235: undefined reference to `__func_trace_exit'
-mcm.o: In function `gen_psi':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1237: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1248: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1253: undefined reference to `__func_trace_exit'
-mcm.o: In function `metropolis':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1256: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1336: undefined reference to `__func_trace_exit'
-mcm.o: In function `conf_comp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1338: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1374: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1379: undefined reference to `__func_trace_exit'
-mcm.o: In function `dif_ang':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1382: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1399: undefined reference to `__func_trace_exit'
-mcm.o: In function `add2cache':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1402: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1448: undefined reference to `__func_trace_exit'
-mcm.o: In function `rm_from_cache':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1450: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mcm.F:1480: undefined reference to `__func_trace_exit'
-mc.o: In function `monte_carlo':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:719: undefined reference to `__func_trace_exit'
-mc.o: In function `accept_mc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:721: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:783: undefined reference to `__func_trace_exit'
-mc.o: In function `icialosc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:785: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:792: undefined reference to `__func_trace_exit'
-mc.o: In function `entropia':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:795: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/mc.F:819: undefined reference to `__func_trace_exit'
-bond_move.o: In function `bond_move':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bond_move.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bond_move.f:125: undefined reference to `__func_trace_exit'
-refsys.o: In function `refsys':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/refsys.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/refsys.f:67: undefined reference to `__func_trace_exit'
-check_sc_distr.o: In function `check_sc_distr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/check_sc_distr.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/check_sc_distr.f:43: undefined reference to `__func_trace_exit'
-check_bond.o: In function `check_bond':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/check_bond.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/check_bond.f:20: undefined reference to `__func_trace_exit'
-contact.o: In function `contact':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:51: undefined reference to `__func_trace_exit'
-contact.o: In function `contact_fract':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:53: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:74: undefined reference to `__func_trace_exit'
-contact.o: In function `contact_fract_nn':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:77: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:98: undefined reference to `__func_trace_exit'
-contact.o: In function `hairpin':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:101: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/contact.f:193: undefined reference to `__func_trace_exit'
-djacob.o: In function `djacob':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/djacob.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/djacob.f:107: undefined reference to `__func_trace_exit'
-eigen.o: In function `einvit':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:25: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:372: undefined reference to `__func_trace_exit'
-eigen.o: In function `elau':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:374: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:421: undefined reference to `__func_trace_exit'
-eigen.o: In function `epslon':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:423: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:481: undefined reference to `__func_trace_exit'
-eigen.o: In function `eqlrat':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:484: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:653: undefined reference to `__func_trace_exit'
-eigen.o: In function `estpi1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:655: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:710: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:736: undefined reference to `__func_trace_exit'
-eigen.o: In function `etrbk3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:739: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:830: undefined reference to `__func_trace_exit'
-eigen.o: In function `etred3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:832: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:985: undefined reference to `__func_trace_exit'
-eigen.o: In function `evvrsp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:987: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1201: undefined reference to `__func_trace_exit'
-eigen.o: In function `freda':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1203: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1226: undefined reference to `__func_trace_exit'
-eigen.o: In function `giveis':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1228: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1307: undefined reference to `__func_trace_exit'
-eigen.o: In function `gldiag':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1309: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1370: undefined reference to `__func_trace_exit'
-eigen.o: In function `imtqlv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1372: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1524: undefined reference to `__func_trace_exit'
-eigen.o: In function `jacdg':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1526: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1558: undefined reference to `__func_trace_exit'
-eigen.o: In function `jacdia':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1560: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1724: undefined reference to `__func_trace_exit'
-eigen.o: In function `jacord':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1726: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1748: undefined reference to `__func_trace_exit'
-eigen.o: In function `tinvtb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1750: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1992: undefined reference to `__func_trace_exit'
-eigen.o: In function `tql2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:1997: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:2156: undefined reference to `__func_trace_exit'
-eigen.o: In function `trbk3b':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:2161: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:2229: undefined reference to `__func_trace_exit'
-eigen.o: In function `tred3b':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:2234: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/eigen.f:2351: undefined reference to `__func_trace_exit'
-blas.o: In function `dasum':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:14: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:24: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:34: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:53: undefined reference to `__func_trace_exit'
-blas.o: In function `daxpy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:56: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:102: undefined reference to `__func_trace_exit'
-blas.o: In function `dcopy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:104: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:152: undefined reference to `__func_trace_exit'
-blas.o: In function `ddot':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:154: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:165: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:181: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:200: undefined reference to `__func_trace_exit'
-blas.o: In function `dnrm2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:203: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:324: undefined reference to `__func_trace_exit'
-blas.o: In function `drot':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:327: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:363: undefined reference to `__func_trace_exit'
-blas.o: In function `drotg':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:365: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:397: undefined reference to `__func_trace_exit'
-blas.o: In function `dscal':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:399: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:439: undefined reference to `__func_trace_exit'
-blas.o: In function `dswap':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:441: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:495: undefined reference to `__func_trace_exit'
-blas.o: In function `idamax':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:497: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:505: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:507: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:521: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:531: undefined reference to `__func_trace_exit'
-blas.o: In function `dgemv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:534: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/blas.f:575: undefined reference to `__func_trace_exit'
-add.o: In function `abrt':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/add.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/add.f:3: undefined reference to `__func_trace_exit'
-add.o: In function `vclr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/add.f:5: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/add.f:28: undefined reference to `__func_trace_exit'
-entmcm.o: In function `entmcm':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/entmcm.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/entmcm.F:571: undefined reference to `__func_trace_exit'
-entmcm.o: In function `accepting':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/entmcm.F:573: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/entmcm.F:654: undefined reference to `__func_trace_exit'
-entmcm.o: In function `read_pool':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/entmcm.F:656: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/entmcm.F:684: undefined reference to `__func_trace_exit'
-minim_mcmf.o: In function `minim_mcmf':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_mcmf.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_mcmf.F:119: undefined reference to `__func_trace_exit'
-together.o: In function `together':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:662: undefined reference to `__func_trace_exit'
-together.o: In function `feedin':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:664: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:798: undefined reference to `__func_trace_exit'
-together.o: In function `getx':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:800: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:865: undefined reference to `__func_trace_exit'
-together.o: In function `putx':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:867: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:898: undefined reference to `__func_trace_exit'
-together.o: In function `putx2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:900: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:927: undefined reference to `__func_trace_exit'
-together.o: In function `prune_bank':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:930: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:984: undefined reference to `__func_trace_exit'
-together.o: In function `reminimize':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:987: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1049: undefined reference to `__func_trace_exit'
-together.o: In function `send':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1051: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1132: undefined reference to `__func_trace_exit'
-together.o: In function `recv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1135: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1207: undefined reference to `__func_trace_exit'
-together.o: In function `history_append':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1210: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/together.F:1221: undefined reference to `__func_trace_exit'
-csa.o: In function `make_array':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:59: undefined reference to `__func_trace_exit'
-csa.o: In function `make_ranvar':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:62: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:93: undefined reference to `__func_trace_exit'
-csa.o: In function `make_ranvar_reg':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:96: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:132: undefined reference to `__func_trace_exit'
-csa.o: In function `from_pdb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:135: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:203: undefined reference to `__func_trace_exit'
-csa.o: In function `from_int':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:206: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:334: undefined reference to `__func_trace_exit'
-csa.o: In function `dihang_to_c':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:337: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/csa.f:361: undefined reference to `__func_trace_exit'
-minim_jlee.o: In function `minim_jlee':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_jlee.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_jlee.F:371: undefined reference to `__func_trace_exit'
-minim_jlee.o: In function `check_var':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_jlee.F:373: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_jlee.F:406: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_jlee.F:431: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/minim_jlee.F:434: undefined reference to `__func_trace_exit'
-shift.o: In function `csa_read':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/shift.F:2: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/shift.F:28: undefined reference to `__func_trace_exit'
-shift.o: In function `initial_write':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/shift.F:30: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/shift.F:68: undefined reference to `__func_trace_exit'
-shift.o: In function `restart_write':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/shift.F:70: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/shift.F:104: undefined reference to `__func_trace_exit'
-diff12.o: In function `get_diff12':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/diff12.f:2: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/diff12.f:26: undefined reference to `__func_trace_exit'
-bank.o: In function `refresh_bank':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:2: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:185: undefined reference to `__func_trace_exit'
-bank.o: In function `replace_bvar':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:187: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:249: undefined reference to `__func_trace_exit'
-bank.o: In function `write_rbank':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:251: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:279: undefined reference to `__func_trace_exit'
-bank.o: In function `read_rbank':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:281: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:358: undefined reference to `__func_trace_exit'
-bank.o: In function `write_bank':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:360: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:439: undefined reference to `__func_trace_exit'
-bank.o: In function `write_bank_reminimized':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:441: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:488: undefined reference to `__func_trace_exit'
-bank.o: In function `read_bank':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:490: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:604: undefined reference to `__func_trace_exit'
-bank.o: In function `write_bank1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:606: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:636: undefined reference to `__func_trace_exit'
-bank.o: In function `save_is':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:638: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:666: undefined reference to `__func_trace_exit'
-bank.o: In function `select_is':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:668: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:739: undefined reference to `__func_trace_exit'
-bank.o: In function `get_is_ran':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:741: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:763: undefined reference to `__func_trace_exit'
-bank.o: In function `get_is':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:765: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:801: undefined reference to `__func_trace_exit'
-bank.o: In function `select_iseed_max':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:803: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:848: undefined reference to `__func_trace_exit'
-bank.o: In function `select_iseed_min':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:850: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:899: undefined reference to `__func_trace_exit'
-bank.o: In function `select_iseed_far':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:901: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:926: undefined reference to `__func_trace_exit'
-bank.o: In function `find_min':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:928: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:945: undefined reference to `__func_trace_exit'
-bank.o: In function `write_csa_pdb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:947: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:994: undefined reference to `__func_trace_exit'
-bank.o: In function `find_max':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:996: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:1013: undefined reference to `__func_trace_exit'
-bank.o: In function `get_diff':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:1015: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:1045: undefined reference to `__func_trace_exit'
-bank.o: In function `estimate_cutdif':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:1047: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:1063: undefined reference to `__func_trace_exit'
-bank.o: In function `get_is_max':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:1065: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/bank.F:1084: undefined reference to `__func_trace_exit'
-newconf.o: In function `make_var':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:3: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1570: undefined reference to `__func_trace_exit'
-newconf.o: In function `check_old':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1573: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1605: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf1rr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1608: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1666: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf1br':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1669: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1752: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf1bb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1755: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1813: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf1arr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1816: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1874: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf1abr':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1877: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1944: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf1abb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:1947: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2014: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf_residue':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2017: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2086: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf_copy':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2090: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2124: undefined reference to `__func_trace_exit'
-newconf.o: In function `newconf_residue_hairpin':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2127: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2235: undefined reference to `__func_trace_exit'
-newconf.o: In function `gen_hairpin':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2238: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2288: undefined reference to `__func_trace_exit'
-newconf.o: In function `select_frag':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2292: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/newconf.f:2454: undefined reference to `__func_trace_exit'
-ran.o: In function `ran0':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:2: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:14: undefined reference to `__func_trace_exit'
-ran.o: In function `ran1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:18: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:43: undefined reference to `__func_trace_exit'
-ran.o: In function `ran2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:47: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:78: undefined reference to `__func_trace_exit'
-ran.o: In function `ran3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:82: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/ran.f:125: undefined reference to `__func_trace_exit'
-indexx.o: In function `indexx':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/indexx.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/indexx.f:80: undefined reference to `__func_trace_exit'
-MP.o: In function `init_task':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:2: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:130: undefined reference to `__func_trace_exit'
-MP.o: In function `finish_task':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:132: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:199: undefined reference to `__func_trace_exit'
-MP.o: In function `pattern_receive':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:201: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:230: undefined reference to `__func_trace_exit'
-MP.o: In function `pattern_send':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:232: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:253: undefined reference to `__func_trace_exit'
-MP.o: In function `send_stop_sig':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:255: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:287: undefined reference to `__func_trace_exit'
-MP.o: In function `recv_stop_sig':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:289: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:315: undefined reference to `__func_trace_exit'
-MP.o: In function `send_mcm_info':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:317: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:344: undefined reference to `__func_trace_exit'
-MP.o: In function `receive_mcm_info':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:346: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:382: undefined reference to `__func_trace_exit'
-MP.o: In function `send_thread_results':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:384: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:427: undefined reference to `__func_trace_exit'
-MP.o: In function `receive_thread_results':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:429: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MP.F:494: undefined reference to `__func_trace_exit'
-compare_s1.o: In function `compare_s1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/compare_s1.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/compare_s1.F:188: undefined reference to `__func_trace_exit'
-prng.o: In function `prng_next':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:59: undefined reference to `__func_trace_exit'
-prng.o: In function `vprng':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:63: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:87: undefined reference to `__func_trace_exit'
-prng.o: In function `prng_chkpnt':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:99: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:115: undefined reference to `__func_trace_exit'
-prng.o: In function `prng_restart':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:126: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:138: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:143: undefined reference to `__func_trace_exit'
-prng.o: In function `(block data)_prngblk':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:143: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/prng.f:143: undefined reference to `__func_trace_exit'
-test.o: In function `test':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:113: undefined reference to `__func_trace_exit'
-test.o: In function `test_n16':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:116: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:179: undefined reference to `__func_trace_exit'
-test.o: In function `test_local':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:182: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:219: undefined reference to `__func_trace_exit'
-test.o: In function `test_sc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:221: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:252: undefined reference to `__func_trace_exit'
-test.o: In function `bgrow':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:254: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:292: undefined reference to `__func_trace_exit'
-test.o: In function `test11':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:296: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:991: undefined reference to `__func_trace_exit'
-test.o: In function `test3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:994: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1172: undefined reference to `__func_trace_exit'
-test.o: In function `test__':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1177: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1306: undefined reference to `__func_trace_exit'
-test.o: In function `secondary':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1311: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1632: undefined reference to `__func_trace_exit'
-test.o: In function `write_pdb':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1635: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1663: undefined reference to `__func_trace_exit'
-test.o: In function `contact_cp2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1666: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1811: undefined reference to `__func_trace_exit'
-test.o: In function `contact_cp':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1813: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1979: undefined reference to `__func_trace_exit'
-test.o: In function `contact_cp_min':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:1981: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:2237: undefined reference to `__func_trace_exit'
-test.o: In function `softreg':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:2239: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:2474: undefined reference to `__func_trace_exit'
-test.o: In function `beta_slide':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:2477: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:2633: undefined reference to `__func_trace_exit'
-test.o: In function `beta_zip':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:2635: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/test.F:2707: undefined reference to `__func_trace_exit'
-banach.o: In function `banach':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/banach.f:3: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/banach.f:43: undefined reference to `__func_trace_exit'
-banach.o: In function `banaii':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/banach.f:45: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/banach.f:68: undefined reference to `__func_trace_exit'
-banach.o: In function `matinvert':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/banach.f:70: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/banach.f:97: undefined reference to `__func_trace_exit'
-distfit.o: In function `distfit':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:82: undefined reference to `__func_trace_exit'
-distfit.o: In function `rdif':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:84: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:108: undefined reference to `__func_trace_exit'
-distfit.o: In function `rderiv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:111: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:145: undefined reference to `__func_trace_exit'
-distfit.o: In function `heval':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:147: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:174: undefined reference to `__func_trace_exit'
-distfit.o: In function `vec':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:177: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:197: undefined reference to `__func_trace_exit'
-distfit.o: In function `transfer':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:199: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/distfit.f:206: undefined reference to `__func_trace_exit'
-rmsd.o: In function `rms_nac_nnc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmsd.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmsd.F:23: undefined reference to `__func_trace_exit'
-rmsd.o: In function `rmsd':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmsd.F:25: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmsd.F:76: undefined reference to `__func_trace_exit'
-rmsd.o: In function `rmsd_csa':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmsd.F:79: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rmsd.F:128: undefined reference to `__func_trace_exit'
-elecont.o: In function `elecont':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:199: undefined reference to `__func_trace_exit'
-elecont.o: In function `secondary2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:201: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:491: undefined reference to `__func_trace_exit'
-elecont.o: In function `freeres':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:493: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:499: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:500: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:503: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/elecont.f:507: undefined reference to `__func_trace_exit'
-dihed_cons.o: In function `secstrp2dihc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/dihed_cons.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/dihed_cons.F:85: undefined reference to `__func_trace_exit'
-dihed_cons.o: In function `read_secstr_pred':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/dihed_cons.F:87: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/dihed_cons.F:185: undefined reference to `__func_trace_exit'
-sc_move.o: In function `sc_move':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:157: undefined reference to `__func_trace_exit'
-sc_move.o: In function `single_sc_move':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:161: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:334: undefined reference to `__func_trace_exit'
-sc_move.o: In function `sc_minimize':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:338: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:420: undefined reference to `__func_trace_exit'
-sc_move.o: In function `minimize_sc1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:423: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:499: undefined reference to `__func_trace_exit'
-sc_move.o: In function `func_restr1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:501: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:556: undefined reference to `__func_trace_exit'
-sc_move.o: In function `grad_restr1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:558: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:691: undefined reference to `__func_trace_exit'
-sc_move.o: In function `egb1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:693: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sc_move.F:820: undefined reference to `__func_trace_exit'
-local_move.o: In function `local_move_init':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:3: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:38: undefined reference to `__func_trace_exit'
-local_move.o: In function `local_move':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:42: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:161: undefined reference to `__func_trace_exit'
-local_move.o: In function `output_tabs':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:165: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:192: undefined reference to `__func_trace_exit'
-local_move.o: In function `angles2tab':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:196: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:270: undefined reference to `__func_trace_exit'
-local_move.o: In function `minmax_angles':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:274: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:342: undefined reference to `__func_trace_exit'
-local_move.o: In function `construct_tab':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:346: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:512: undefined reference to `__func_trace_exit'
-local_move.o: In function `construct_ranges':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:516: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:596: undefined reference to `__func_trace_exit'
-local_move.o: In function `fix_no_moves':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:600: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:685: undefined reference to `__func_trace_exit'
-local_move.o: In function `move_res':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:689: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:801: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:898: undefined reference to `__func_trace_exit'
-local_move.o: In function `loc_test':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:903: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/local_move.f:968: undefined reference to `__func_trace_exit'
-intcartderiv.o: In function `intcartderiv':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcartderiv.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcartderiv.F:248: undefined reference to `__func_trace_exit'
-intcartderiv.o: In function `checkintcartgrad':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcartderiv.F:250: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcartderiv.F:406: undefined reference to `__func_trace_exit'
-intcartderiv.o: In function `chainbuild_cart':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcartderiv.F:408: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/intcartderiv.F:466: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `lagrangian':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:113: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `setup_md_matrices':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:115: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:334: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `eigout':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:336: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:364: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `matout':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:366: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:392: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `matout1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:394: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:420: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `matout2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:422: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:448: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `ginv_mult':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:450: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:534: undefined reference to `__func_trace_exit'
-lagrangian_lesyng.o: In function `fricmat_mult':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:578: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/lagrangian_lesyng.F:598: undefined reference to `__func_trace_exit'
-stochfric.o: In function `friction_force':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:154: undefined reference to `__func_trace_exit'
-stochfric.o: In function `stochastic_force':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:156: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:302: undefined reference to `__func_trace_exit'
-stochfric.o: In function `setup_fricmat':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:304: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:461: undefined reference to `__func_trace_exit'
-stochfric.o: In function `sdarea':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:463: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/stochfric.F:553: undefined reference to `__func_trace_exit'
-kinetic_lesyng.o: In function `kinetic':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/kinetic_lesyng.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/kinetic_lesyng.f:100: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `md':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:263: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `velverlet_step':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:265: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:547: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `respa_step':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:549: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:875: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `respa_vel':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:877: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:909: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `verlet1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:911: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:970: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `verlet2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:972: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1003: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `sddir_precalc':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1005: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1038: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `sddir_verlet1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1040: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1099: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `sddir_verlet2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1101: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1162: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `max_accel':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1164: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1237: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `predict_edrift':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1239: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1282: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `verlet_bath':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1284: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1324: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `init_md':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1326: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1638: undefined reference to `__func_trace_exit'
-MD_A-MTS.o: In function `random_vel':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1640: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MD_A-MTS.F:1724: undefined reference to `__func_trace_exit'
-moments.o: In function `inertia_tensor':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/moments.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/moments.f:194: undefined reference to `__func_trace_exit'
-moments.o: In function `angmom':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/moments.f:196: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/moments.f:282: undefined reference to `__func_trace_exit'
-moments.o: In function `vcm_vel':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/moments.f:284: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/moments.f:328: undefined reference to `__func_trace_exit'
-int_to_cart.o: In function `int_to_cart':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/int_to_cart.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/int_to_cart.f:117: undefined reference to `__func_trace_exit'
-surfatom.o: In function `surfatom':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/surfatom.f:35: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/surfatom.f:494: undefined reference to `__func_trace_exit'
-sort.o: In function `sort':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:19: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:60: undefined reference to `__func_trace_exit'
-sort.o: In function `sort2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:75: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:130: undefined reference to `__func_trace_exit'
-sort.o: In function `sort3':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:145: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:201: undefined reference to `__func_trace_exit'
-sort.o: In function `sort4':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:215: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:257: undefined reference to `__func_trace_exit'
-sort.o: In function `sort5':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:271: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:326: undefined reference to `__func_trace_exit'
-sort.o: In function `sort6':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:340: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:382: undefined reference to `__func_trace_exit'
-sort.o: In function `sort7':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:397: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:453: undefined reference to `__func_trace_exit'
-sort.o: In function `sort8':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:468: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:521: undefined reference to `__func_trace_exit'
-sort.o: In function `sort9':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:536: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/sort.f:589: undefined reference to `__func_trace_exit'
-muca_md.o: In function `muca_delta':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:20: undefined reference to `__func_trace_exit'
-muca_md.o: In function `muca_ene':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:22: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:41: undefined reference to `__func_trace_exit'
-muca_md.o: In function `read_muca':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:44: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:106: undefined reference to `__func_trace_exit'
-muca_md.o: In function `print_muca':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:109: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:162: undefined reference to `__func_trace_exit'
-muca_md.o: In function `muca_update':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:164: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:248: undefined reference to `__func_trace_exit'
-muca_md.o: In function `muca_factor':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:250: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:270: undefined reference to `__func_trace_exit'
-muca_md.o: In function `spline':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:274: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:306: undefined reference to `__func_trace_exit'
-muca_md.o: In function `splint':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:309: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/muca_md.f:334: undefined reference to `__func_trace_exit'
-MREMD.o: In function `mremd':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1215: undefined reference to `__func_trace_exit'
-MREMD.o: In function `write1rst':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1218: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1392: undefined reference to `__func_trace_exit'
-MREMD.o: In function `write1traj':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1395: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1605: undefined reference to `__func_trace_exit'
-MREMD.o: In function `read1restart':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1608: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1791: undefined reference to `__func_trace_exit'
-MREMD.o: In function `read1restart_old':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1793: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/MREMD.F:1860: undefined reference to `__func_trace_exit'
-rattle.o: In function `rattle1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rattle.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rattle.F:267: undefined reference to `__func_trace_exit'
-rattle.o: In function `rattle2':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rattle.F:269: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rattle.F:438: undefined reference to `__func_trace_exit'
-rattle.o: In function `rattle_brown':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rattle.F:440: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/rattle.F:706: undefined reference to `__func_trace_exit'
-gauss.o: In function `gauss':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gauss.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gauss.f:14: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gauss.f:18: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gauss.f:40: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gauss.f:55: undefined reference to `__func_trace_exit'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gauss.f:68: undefined reference to `__func_trace_exit'
-energy_split-sep.o: In function `etotal_long':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_split-sep.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_split-sep.F:242: undefined reference to `__func_trace_exit'
-energy_split-sep.o: In function `etotal_short':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_split-sep.F:244: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/energy_split-sep.F:459: undefined reference to `__func_trace_exit'
-q_measure.o: In function `qwolynes':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:70: undefined reference to `__func_trace_exit'
-q_measure.o: In function `qwolynes_prim':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:73: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:184: undefined reference to `__func_trace_exit'
-q_measure.o: In function `qwol_num':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:186: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:227: undefined reference to `__func_trace_exit'
-q_measure.o: In function `econstrq':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:229: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:362: undefined reference to `__func_trace_exit'
-q_measure.o: In function `deconstrq_num':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:364: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/q_measure.F:486: undefined reference to `__func_trace_exit'
-gnmr1.o: In function `gnmr1':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:1: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:12: undefined reference to `__func_trace_exit'
-gnmr1.o: In function `gnmr1prim':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:15: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:26: undefined reference to `__func_trace_exit'
-gnmr1.o: In function `harmonic':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:29: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:34: undefined reference to `__func_trace_exit'
-gnmr1.o: In function `harmonicprim':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:37: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/gnmr1.f:41: undefined reference to `__func_trace_exit'
-cinfo.o: In function `cinfo':
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cinfo.f:3: undefined reference to `__func_trace_enter'
-/gpfs/home/liwo/UNRES/src_TC_newmat.tau-timing/cinfo.f:35: undefined reference to `__func_trace_exit'
-make: *** [unres] Error 1

diff --git a/source/unres/src_MD-M/b b/source/unres/src_MD-M/b
deleted file mode 100644 (file)
index b8ffa64..0000000
--- a/source/unres/src_MD-M/b
+++ /dev/null
@@ -1,81 +0,0 @@
-add.*
-arcos.*
-banach.*
-bank.*
-blas.*
-bond_move.*
-cartder.*
-cartprint.*
-chainbuild.*
-check_bond.*
-checkder_p.*
-check_sc_distr.*
-cinfo.*
-compare_s1.*
-contact.*
-convert.*
-cored.*
-csa.*
-diff12.*
-dihed_cons.*
-distfit.*
-djacob.*
-econstr_local.*
-eigen.*
-elecont.*
-energy_p_new.*
-energy_p_new-sep.*
-energy_split-sep.*
-entmcm.*
-fitsq.*
-gauss.*
-geomout.*
-gnmr1.*
-gradient_p.*
-indexx.*
-initialize_p.*
-intcartderiv.*
-intcor.*
-intlocal.*
-int_to_cart.*
-kinetic_lesyng.*
-lagrangian_lesyng.*
-local_move.*
-map.*
-matmult.*
-mcm.*
-mc.*
-MD_A-MTS.*
-minimize_p.*
-minim_jlee.*
-minim_mcmf.*
-misc.*
-moments.*
-MP.*
-MREMD.*
-muca_md.*
-newconf.*
-parmread.*
-pinorm.*
-printmat.*
-q_measure.*
-randgens.*
-ran.*
-rattle.*
-readpdb.*
-refsys.*
-regularize.*
-rescode.*
-rmdd.*
-rmsd.*
-sc_move.*
-shift.*
-sort.*
-stochfric.*
-sumsld.*
-surfatom.*
-test.*
-thread.*
-timing.*
-together.*
-unres.*

diff --git a/source/unres/src_MD-M/compinfo b/source/unres/src_MD-M/compinfo
deleted file mode 100755 (executable)
index a9d3c1d..0000000
Binary files a/source/unres/src_MD-M/compinfo and /dev/null differ

diff --git a/source/unres/src_MD-M/compinfo.c b/source/unres/src_MD-M/compinfo.c
index 813cf31..177dbd3 100644 (file)
--- a/source/unres/src_MD-M/compinfo.c
+++ b/source/unres/src_MD-M/compinfo.c
@@ -26,17 +26,19 @@ fprintf(out,"      write(iout,*)'++++ Compile info ++++'\n");
 fprintf(out,"      write(iout,*)'Version %d.%-d build %d'\n",iv1,iv2,iv3);
 uname(&Name);
 time(&Tp);
-system("rm tmptmp; whoami > tmptmp");
+system("whoami > tmptmp");
 in1=fopen("tmptmp","r");
 fscanf(in1,"%s",buf1);
 fclose(in1);
+system("rm tmptmp");
 p1=ctime(&Tp);
 p1[strlen(p1)-1]='\0';
 fprintf(out,"      write(iout,*)'compiled %s'\n",p1);
 fprintf(out,"      write(iout,*)'compiled by %s@%s'\n",buf1,Name.nodename);
 fprintf(out,"      write(iout,*)'OS name:    %s '\n",Name.sysname);
 fprintf(out,"      write(iout,*)'OS release: %s '\n",Name.release);
-fprintf(out,"      write(iout,*)'OS version: %s '\n",Name.version);
+fprintf(out,"      write(iout,*)'OS version:',\n");
+fprintf(out,"     & ' %s '\n",Name.version);
 fprintf(out,"      write(iout,*)'flags:'\n");
 in1=fopen("Makefile","r");
 while(fgets(buf,498,in1) != NULL)

diff --git a/source/unres/src_MD-M/dif b/source/unres/src_MD-M/dif
deleted file mode 100644 (file)
index 6848da7..0000000
--- a/source/unres/src_MD-M/dif
+++ /dev/null
@@ -1,8088 +0,0 @@
-1,9c1,149
-< C-----------------------------------------------------------------------
-<       double precision function sscale(r)
-<       double precision r,gamm
-<       include "COMMON.SPLITELE"
-<       if(r.lt.r_cut-rlamb) then
-<         sscale=1.0d0
-<       else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
-<         gamm=(r-(r_cut-rlamb))/rlamb
-<         sscale=1.0d0+gamm*gamm*(2*gamm-3.0d0)
----
->       subroutine etotal(energia)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
-> #ifndef ISNAN
->       external proc_proc
-> #ifdef WINPGI
-> cMS$ATTRIBUTES C ::  proc_proc
-> #endif
-> #endif
-> #ifdef MPI
->       include "mpif.h"
->       double precision weights_(n_ene)
-> #endif
->       include 'COMMON.SETUP'
->       include 'COMMON.IOUNITS'
->       double precision energia(0:n_ene)
->       include 'COMMON.LOCAL'
->       include 'COMMON.FFIELD'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.SBRIDGE'
->       include 'COMMON.CHAIN'
->       include 'COMMON.VAR'
->       include 'COMMON.MD'
->       include 'COMMON.CONTROL'
->       include 'COMMON.TIME1'
->       if (modecalc.eq.12.or.modecalc.eq.14) then
-> #ifdef MPI
->         if (fg_rank.eq.0) call int_from_cart1(.false.)
-> #else
->         call int_from_cart1(.false.)
-> #endif
->       endif
-> #ifdef MPI      
-> c      print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
-> c     & " nfgtasks",nfgtasks
->       if (nfgtasks.gt.1) then
->         time00=MPI_Wtime()
-> C FG slaves call the following matching MPI_Bcast in ERGASTULUM
->         if (fg_rank.eq.0) then
->           call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
-> c          print *,"Processor",myrank," BROADCAST iorder"
-> C FG master sets up the WEIGHTS_ array which will be broadcast to the 
-> C FG slaves as WEIGHTS array.
->           weights_(1)=wsc
->           weights_(2)=wscp
->           weights_(3)=welec
->           weights_(4)=wcorr
->           weights_(5)=wcorr5
->           weights_(6)=wcorr6
->           weights_(7)=wel_loc
->           weights_(8)=wturn3
->           weights_(9)=wturn4
->           weights_(10)=wturn6
->           weights_(11)=wang
->           weights_(12)=wscloc
->           weights_(13)=wtor
->           weights_(14)=wtor_d
->           weights_(15)=wstrain
->           weights_(16)=wvdwpp
->           weights_(17)=wbond
->           weights_(18)=scal14
->           weights_(21)=wsccor
-> C FG Master broadcasts the WEIGHTS_ array
->           call MPI_Bcast(weights_(1),n_ene,
->      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
->         else
-> C FG slaves receive the WEIGHTS array
->           call MPI_Bcast(weights(1),n_ene,
->      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
->         endif
-> c        print *,"Processor",myrank," BROADCAST weights"
->         call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST c"
->         call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST dc"
->         call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST dc_norm"
->         call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST theta"
->         call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST phi"
->         call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST alph"
->         call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST omeg"
->         call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
-> c        print *,"Processor",myrank," BROADCAST vbld"
->         call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
->      &    king,FG_COMM,IERR)
->          time_Bcast=time_Bcast+MPI_Wtime()-time00
-> c        print *,"Processor",myrank," BROADCAST vbld_inv"
->       endif
-> c      print *,'Processor',myrank,' calling etotal ipot=',ipot
-> c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-> #endif     
-> C 
-> C Compute the side-chain and electrostatic interaction energy
-> C
->       goto (101,102,103,104,105,106) ipot
-> C Lennard-Jones potential.
->   101 call elj(evdw)
-> cd    print '(a)','Exit ELJ'
->       goto 107
-> C Lennard-Jones-Kihara potential (shifted).
->   102 call eljk(evdw)
->       goto 107
-> C Berne-Pechukas potential (dilated LJ, angular dependence).
->   103 call ebp(evdw)
->       goto 107
-> C Gay-Berne potential (shifted LJ, angular dependence).
->   104 call egb(evdw)
->       goto 107
-> C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
->   105 call egbv(evdw)
->       goto 107
-> C Soft-sphere potential
->   106 call e_softsphere(evdw)
-> C
-> C Calculate electrostatic (H-bonding) energy of the main chain.
-> C
->   107 continue
-> c      print *,"Processor",myrank," computed USCSC"
->       call vec_and_deriv
-> c      print *,"Processor",myrank," left VEC_AND_DERIV"
->       if (ipot.lt.6) then
-> #ifdef SPLITELE
->          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
->      &       wturn3.gt.0d0.or.wturn4.gt.0d0) then
-> #else
->          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
->      &       wturn3.gt.0d0.or.wturn4.gt.0d0) then
-> #endif
->             call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
->          else
->             ees=0
->             evdw1=0
->             eel_loc=0
->             eello_turn3=0
->             eello_turn4=0
->          endif
-11c151,153
-<         sscale=0d0
----
-> c        write (iout,*) "Soft-spheer ELEC potential"
->         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
->      &   eello_turn4)
-13,16c155
-<       return
-<       end
-< C-----------------------------------------------------------------------
-<       subroutine elj_long(evdw)
----
-> c      print *,"Processor",myrank," computed UELEC"
-18,19c157,261
-< C This subroutine calculates the interaction energy of nonbonded side chains
-< C assuming the LJ potential of interaction.
----
-> C Calculate excluded-volume interaction energy between peptide groups
-> C and side chains.
-> C
->       if (ipot.lt.6) then
->        if(wscp.gt.0d0) then
->         call escp(evdw2,evdw2_14)
->        else
->         evdw2=0
->         evdw2_14=0
->        endif
->       else
-> c        write (iout,*) "Soft-sphere SCP potential"
->         call escp_soft_sphere(evdw2,evdw2_14)
->       endif
-> c
-> c Calculate the bond-stretching energy
-> c
->       call ebond(estr)
-> C 
-> C Calculate the disulfide-bridge and other energy and the contributions
-> C from other distance constraints.
-> cd    print *,'Calling EHPB'
->       call edis(ehpb)
-> cd    print *,'EHPB exitted succesfully.'
-> C
-> C Calculate the virtual-bond-angle energy.
-> C
->       if (wang.gt.0d0) then
->         call ebend(ebe)
->       else
->         ebe=0
->       endif
-> c      print *,"Processor",myrank," computed UB"
-> C
-> C Calculate the SC local energy.
-> C
->       call esc(escloc)
-> c      print *,"Processor",myrank," computed USC"
-> C
-> C Calculate the virtual-bond torsional energy.
-> C
-> cd    print *,'nterm=',nterm
->       if (wtor.gt.0) then
->        call etor(etors,edihcnstr)
->       else
->        etors=0
->        edihcnstr=0
->       endif
-> c      print *,"Processor",myrank," computed Utor"
-> C
-> C 6/23/01 Calculate double-torsional energy
-> C
->       if (wtor_d.gt.0) then
->        call etor_d(etors_d)
->       else
->        etors_d=0
->       endif
-> c      print *,"Processor",myrank," computed Utord"
-> C
-> C 21/5/07 Calculate local sicdechain correlation energy
-> C
->       if (wsccor.gt.0.0d0) then
->         call eback_sc_corr(esccor)
->       else
->         esccor=0.0d0
->       endif
-> c      print *,"Processor",myrank," computed Usccorr"
-> C 
-> C 12/1/95 Multi-body terms
-> C
->       n_corr=0
->       n_corr1=0
->       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 
->      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
->          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
-> c         write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
-> c     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
->       else
->          ecorr=0
->          ecorr5=0
->          ecorr6=0
->          eturn6=0
->       endif
->       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
->          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
->       else
->          ecorr=0
->          ecorr5=0
->          ecorr6=0
->          eturn6=0
->       endif
-> c      print *,"Processor",myrank," computed Ucorr"
-> C 
-> C If performing constraint dynamics, call the constraint energy
-> C  after the equilibration time
->       if(usampl.and.totT.gt.eq_time) then
->          call EconstrQ   
->          call Econstr_back
->       else
->          Uconst=0.0d0
->          Uconst_back=0.0d0
->       endif
-> c      print *,"Processor",myrank," computed Uconstr"
-> c
-> C Sum the energies
-20a263,300
->       energia(1)=evdw
-> #ifdef SCP14
->       energia(2)=evdw2-evdw2_14
->       energia(18)=evdw2_14
-> #else
->       energia(2)=evdw2
->       energia(18)=0.0d0
-> #endif
-> #ifdef SPLITELE
->       energia(3)=ees
->       energia(16)=evdw1
-> #else
->       energia(3)=ees+evdw1
->       energia(16)=0.0d0
-> #endif
->       energia(4)=ecorr
->       energia(5)=ecorr5
->       energia(6)=ecorr6
->       energia(7)=eel_loc
->       energia(8)=eello_turn3
->       energia(9)=eello_turn4
->       energia(10)=eturn6
->       energia(11)=ebe
->       energia(12)=escloc
->       energia(13)=etors
->       energia(14)=etors_d
->       energia(15)=ehpb
->       energia(19)=edihcnstr
->       energia(17)=estr
->       energia(20)=Uconst+Uconst_back
->       energia(21)=esccor
-> c      print *," Processor",myrank," calls SUM_ENERGY"
->       call sum_energy(energia,.true.)
-> c      print *," Processor",myrank," left SUM_ENERGY"
->       return
->       end
-> c-------------------------------------------------------------------------------
->       subroutine sum_energy(energia,reduce)
-23,27c303,315
-<       parameter (accur=1.0d-10)
-<       include 'COMMON.GEO'
-<       include 'COMMON.VAR'
-<       include 'COMMON.LOCAL'
-<       include 'COMMON.CHAIN'
----
-> #ifndef ISNAN
->       external proc_proc
-> #ifdef WINPGI
-> cMS$ATTRIBUTES C ::  proc_proc
-> #endif
-> #endif
-> #ifdef MPI
->       include "mpif.h"
-> #endif
->       include 'COMMON.SETUP'
->       include 'COMMON.IOUNITS'
->       double precision energia(0:n_ene),enebuff(0:n_ene+1)
->       include 'COMMON.FFIELD'
-30d317
-<       include 'COMMON.TORSION'
-32c319,428
-<       include 'COMMON.NAMES'
----
->       include 'COMMON.CHAIN'
->       include 'COMMON.VAR'
->       include 'COMMON.CONTROL'
->       include 'COMMON.TIME1'
->       logical reduce
-> #ifdef MPI
->       if (nfgtasks.gt.1 .and. reduce) then
-> #ifdef DEBUG
->         write (iout,*) "energies before REDUCE"
->         call enerprint(energia)
->         call flush(iout)
-> #endif
->         do i=0,n_ene
->           enebuff(i)=energia(i)
->         enddo
->         time00=MPI_Wtime()
->         call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
->      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
-> #ifdef DEBUG
->         write (iout,*) "energies after REDUCE"
->         call enerprint(energia)
->         call flush(iout)
-> #endif
->         time_Reduce=time_Reduce+MPI_Wtime()-time00
->       endif
->       if (fg_rank.eq.0) then
-> #endif
->       evdw=energia(1)
-> #ifdef SCP14
->       evdw2=energia(2)+energia(18)
->       evdw2_14=energia(18)
-> #else
->       evdw2=energia(2)
-> #endif
-> #ifdef SPLITELE
->       ees=energia(3)
->       evdw1=energia(16)
-> #else
->       ees=energia(3)
->       evdw1=0.0d0
-> #endif
->       ecorr=energia(4)
->       ecorr5=energia(5)
->       ecorr6=energia(6)
->       eel_loc=energia(7)
->       eello_turn3=energia(8)
->       eello_turn4=energia(9)
->       eturn6=energia(10)
->       ebe=energia(11)
->       escloc=energia(12)
->       etors=energia(13)
->       etors_d=energia(14)
->       ehpb=energia(15)
->       edihcnstr=energia(19)
->       estr=energia(17)
->       Uconst=energia(20)
->       esccor=energia(21)
-> #ifdef SPLITELE
->       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
->      & +wang*ebe+wtor*etors+wscloc*escloc
->      & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
->      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
->      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
->      & +wbond*estr+Uconst+wsccor*esccor
-> #else
->       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
->      & +wang*ebe+wtor*etors+wscloc*escloc
->      & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
->      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
->      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
->      & +wbond*estr+Uconst+wsccor*esccor
-> #endif
->       energia(0)=etot
-> c detecting NaNQ
-> #ifdef ISNAN
-> #ifdef AIX
->       if (isnan(etot).ne.0) energia(0)=1.0d+99
-> #else
->       if (isnan(etot)) energia(0)=1.0d+99
-> #endif
-> #else
->       i=0
-> #ifdef WINPGI
->       idumm=proc_proc(etot,i)
-> #else
->       call proc_proc(etot,i)
-> #endif
->       if(i.eq.1)energia(0)=1.0d+99
-> #endif
-> #ifdef MPI
->       endif
-> #endif
->       return
->       end
-> c-------------------------------------------------------------------------------
->       subroutine sum_gradient
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
-> #ifndef ISNAN
->       external proc_proc
-> #ifdef WINPGI
-> cMS$ATTRIBUTES C ::  proc_proc
-> #endif
-> #endif
-> #ifdef MPI
->       include 'mpif.h'
->       double precision gradbufc(3,maxres),gradbufx(3,maxres),
->      &  glocbuf(4*maxres)
-> #endif
->       include 'COMMON.SETUP'
-34,45c430,438
-<       include 'COMMON.CONTACTS'
-<       dimension gg(3)
-< c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
-<       evdw=0.0D0
-<       do i=iatsc_s,iatsc_e
-<         itypi=itype(i)
-<         itypi1=itype(i+1)
-<         xi=c(1,nres+i)
-<         yi=c(2,nres+i)
-<         zi=c(3,nres+i)
-< C
-< C Calculate SC interaction energy.
----
->       include 'COMMON.FFIELD'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.SBRIDGE'
->       include 'COMMON.CHAIN'
->       include 'COMMON.VAR'
->       include 'COMMON.CONTROL'
->       include 'COMMON.TIME1'
->       include 'COMMON.MAXGRAD'
-47,65c440
-<         do iint=1,nint_gr(i)
-< cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-< cd   &                  'iend=',iend(i,iint)
-<           do j=istart(i,iint),iend(i,iint)
-<             itypj=itype(j)
-<             xj=c(1,nres+j)-xi
-<             yj=c(2,nres+j)-yi
-<             zj=c(3,nres+j)-zi
-<             rij=xj*xj+yj*yj+zj*zj
-<             sss=sscale(dsqrt(rij)/sigma(itypi,itypj))
-<             if (sss.lt.1.0d0) then
-<               rrij=1.0D0/rij
-<               fac=rrij**expon2
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=e1+e2
-<               evdw=evdw+(1.0d0-sss)*evdwij
-< C 
-< C Calculate the components of the gradient in DC and X
----
-> C Sum up the components of the Cartesian gradient.
-67,83c442
-<               fac=-rrij*(e1+evdwij)*(1.0d0-sss)
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
-<               do k=1,3
-<                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
-<                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
-<               enddo
-<               do k=i,j-1
-<                 do l=1,3
-<                   gvdwc(l,k)=gvdwc(l,k)+gg(l)
-<                 enddo
-<               enddo
-<             endif
-<           enddo      ! j
-<         enddo        ! iint
-<       enddo          ! i
----
-> #ifdef SPLITELE
-86,87c445,484
-<           gvdwc(j,i)=expon*gvdwc(j,i)
-<           gvdwx(j,i)=expon*gvdwx(j,i)
----
->           gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
->      &                welec*gelc(j,i)+wvdwpp*gvdwpp(j,i)+
->      &                wbond*gradb(j,i)+
->      &                wstrain*ghpbc(j,i)+
->      &                wcorr*gradcorr(j,i)+
->      &                wel_loc*gel_loc(j,i)+
->      &                wturn3*gcorr3_turn(j,i)+
->      &                wturn4*gcorr4_turn(j,i)+
->      &                wcorr5*gradcorr5(j,i)+
->      &                wcorr6*gradcorr6(j,i)+
->      &                wturn6*gcorr6_turn(j,i)+
->      &                wsccor*gsccorc(j,i)
->      &               +wscloc*gscloc(j,i)
->           gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
->      &                  wbond*gradbx(j,i)+
->      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
->      &                  wsccor*gsccorx(j,i)
->      &                 +wscloc*gsclocx(j,i)
->         enddo
->       enddo 
-> #else
->       do i=1,nct
->         do j=1,3
->           gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
->      &                welec*gelc(j,i)+wstrain*ghpbc(j,i)+
->      &                wbond*gradb(j,i)+
->      &                wcorr*gradcorr(j,i)+
->      &                wel_loc*gel_loc(j,i)+
->      &                wturn3*gcorr3_turn(j,i)+
->      &                wturn4*gcorr4_turn(j,i)+
->      &                wcorr5*gradcorr5(j,i)+
->      &                wcorr6*gradcorr6(j,i)+
->      &                wturn6*gcorr6_turn(j,i)+
->      &                wsccor*gsccorc(j,i)
->      &               +wscloc*gscloc(j,i)
->           gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
->      &                  wbond*gradbx(j,i)+
->      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
->      &                  wsccor*gsccorx(j,i)
->      &                 +wscloc*gsclocx(j,i)
-88a486,496
->       enddo 
-> #endif  
->       do i=1,nres-3
->         gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
->      &   +wcorr5*g_corr5_loc(i)
->      &   +wcorr6*g_corr6_loc(i)
->      &   +wturn4*gel_loc_turn4(i)
->      &   +wturn3*gel_loc_turn3(i)
->      &   +wturn6*gel_loc_turn6(i)
->      &   +wel_loc*gel_loc_loc(i)
->      &   +wsccor*gsccor_loc(i)
-90,98c498,790
-< C******************************************************************************
-< C
-< C                              N O T E !!!
-< C
-< C To save time, the factor of EXPON has been extracted from ALL components
-< C of GVDWC and GRADX. Remember to multiply them by this factor before further 
-< C use!
-< C
-< C******************************************************************************
----
-> #ifdef MPI
->       if (nfgtasks.gt.1) then
->         do j=1,3
->           do i=1,nres
->             gradbufc(j,i)=gradc(j,i,icg)
->             gradbufx(j,i)=gradx(j,i,icg)
->           enddo
->         enddo
->         do i=1,4*nres
->           glocbuf(i)=gloc(i,icg)
->         enddo
-> C FG slaves call the following matching MPI_Bcast in ERGASTULUM
->         if (fg_rank.eq.0) call MPI_Bcast(1,1,MPI_INTEGER,
->      &      king,FG_COMM,IERROR)
->         time00=MPI_Wtime()
->         call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
->      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
->         call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
->      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
->         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
->      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
->         time_reduce=time_reduce+MPI_Wtime()-time00
->       endif
-> #endif
->       if (gnorm_check) then
-> c
-> c Compute the maximum elements of the gradient
-> c
->       gvdwc_max=0.0d0
->       gvdwc_scp_max=0.0d0
->       gelc_max=0.0d0
->       gvdwpp_max=0.0d0
->       gradb_max=0.0d0
->       ghpbc_max=0.0d0
->       gradcorr_max=0.0d0
->       gel_loc_max=0.0d0
->       gcorr3_turn_max=0.0d0
->       gcorr4_turn_max=0.0d0
->       gradcorr5_max=0.0d0
->       gradcorr6_max=0.0d0
->       gcorr6_turn_max=0.0d0
->       gsccorc_max=0.0d0
->       gscloc_max=0.0d0
->       gvdwx_max=0.0d0
->       gradx_scp_max=0.0d0
->       ghpbx_max=0.0d0
->       gradxorr_max=0.0d0
->       gsccorx_max=0.0d0
->       gsclocx_max=0.0d0
->       do i=1,nct
->         gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
->         if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
->         gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
->         if (gvdwc_scp_norm.gt.gvdwc_scp_max) 
->      &   gvdwc_scp_max=gvdwc_scp_norm
->         gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
->         if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
->         gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
->         if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
->         gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
->         if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
->         ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
->         if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
->         gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
->         if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
->         gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
->         if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
->         gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
->      &    gcorr3_turn(1,i)))
->         if (gcorr3_turn_norm.gt.gcorr3_turn_max) 
->      &    gcorr3_turn_max=gcorr3_turn_norm
->         gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
->      &    gcorr4_turn(1,i)))
->         if (gcorr4_turn_norm.gt.gcorr4_turn_max) 
->      &    gcorr4_turn_max=gcorr4_turn_norm
->         gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
->         if (gradcorr5_norm.gt.gradcorr5_max) 
->      &    gradcorr5_max=gradcorr5_norm
->         gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
->         if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
->         gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
->      &    gcorr6_turn(1,i)))
->         if (gcorr6_turn_norm.gt.gcorr6_turn_max) 
->      &    gcorr6_turn_max=gcorr6_turn_norm
->         gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
->         if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
->         gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
->         if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
->         gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
->         if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
->         gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
->         if (gradx_scp_norm.gt.gradx_scp_max) 
->      &    gradx_scp_max=gradx_scp_norm
->         ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
->         if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
->         gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
->         if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
->         gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
->         if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
->         gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
->         if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
->       enddo 
->       if (gradout) then
-> #ifdef AIX
->         open(istat,file=statname,position="append")
-> #else
->         open(istat,file=statname,access="append")
-> #endif
->         write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
->      &     gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
->      &     gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
->      &     gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
->      &     gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
->      &     gsccorx_max,gsclocx_max
->         close(istat)
->         if (gvdwc_max.gt.1.0d4) then
->           write (iout,*) "gvdwc gvdwx gradb gradbx"
->           do i=nnt,nct
->             write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
->      &        gradb(j,i),gradbx(j,i),j=1,3)
->           enddo
->           call pdbout(0.0d0,'cipiszcze',iout)
->           call flush(iout)
->         endif
->       endif
->       endif
-> #ifdef DEBUG
->       write (iout,*) "gradc gradx gloc"
->       do i=1,nres
->         write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)') 
->      &   i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
->       enddo 
-> #endif
->       return
->       end
-> c-------------------------------------------------------------------------------
->       subroutine rescale_weights(t_bath)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.FFIELD'
->       include 'COMMON.SBRIDGE'
->       double precision kfac /2.4d0/
->       double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
-> c      facT=temp0/t_bath
-> c      facT=2*temp0/(t_bath+temp0)
->       if (rescale_mode.eq.0) then
->         facT=1.0d0
->         facT2=1.0d0
->         facT3=1.0d0
->         facT4=1.0d0
->         facT5=1.0d0
->       else if (rescale_mode.eq.1) then
->         facT=kfac/(kfac-1.0d0+t_bath/temp0)
->         facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
->         facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
->         facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
->         facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
->       else if (rescale_mode.eq.2) then
->         x=t_bath/temp0
->         x2=x*x
->         x3=x2*x
->         x4=x3*x
->         x5=x4*x
->         facT=licznik/dlog(dexp(x)+dexp(-x))
->         facT2=licznik/dlog(dexp(x2)+dexp(-x2))
->         facT3=licznik/dlog(dexp(x3)+dexp(-x3))
->         facT4=licznik/dlog(dexp(x4)+dexp(-x4))
->         facT5=licznik/dlog(dexp(x5)+dexp(-x5))
->       else
->         write (iout,*) "Wrong RESCALE_MODE",rescale_mode
->         write (*,*) "Wrong RESCALE_MODE",rescale_mode
-> #ifdef MPI
->        call MPI_Finalize(MPI_COMM_WORLD,IERROR)
-> #endif
->        stop 555
->       endif
->       welec=weights(3)*fact
->       wcorr=weights(4)*fact3
->       wcorr5=weights(5)*fact4
->       wcorr6=weights(6)*fact5
->       wel_loc=weights(7)*fact2
->       wturn3=weights(8)*fact2
->       wturn4=weights(9)*fact3
->       wturn6=weights(10)*fact5
->       wtor=weights(13)*fact
->       wtor_d=weights(14)*fact2
->       wsccor=weights(21)*fact
-> 
->       return
->       end
-> C------------------------------------------------------------------------
->       subroutine enerprint(energia)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.FFIELD'
->       include 'COMMON.SBRIDGE'
->       include 'COMMON.MD'
->       double precision energia(0:n_ene)
->       etot=energia(0)
->       evdw=energia(1)
->       evdw2=energia(2)
-> #ifdef SCP14
->       evdw2=energia(2)+energia(18)
-> #else
->       evdw2=energia(2)
-> #endif
->       ees=energia(3)
-> #ifdef SPLITELE
->       evdw1=energia(16)
-> #endif
->       ecorr=energia(4)
->       ecorr5=energia(5)
->       ecorr6=energia(6)
->       eel_loc=energia(7)
->       eello_turn3=energia(8)
->       eello_turn4=energia(9)
->       eello_turn6=energia(10)
->       ebe=energia(11)
->       escloc=energia(12)
->       etors=energia(13)
->       etors_d=energia(14)
->       ehpb=energia(15)
->       edihcnstr=energia(19)
->       estr=energia(17)
->       Uconst=energia(20)
->       esccor=energia(21)
-> #ifdef SPLITELE
->       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
->      &  estr,wbond,ebe,wang,
->      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
->      &  ecorr,wcorr,
->      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
->      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
->      &  edihcnstr,ebr*nss,
->      &  Uconst,etot
->    10 format (/'Virtual-chain energies:'//
->      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
->      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
->      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
->      & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
->      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
->      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
->      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
->      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
->      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
->      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
->      & ' (SS bridges & dist. cnstr.)'/
->      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
->      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
->      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
->      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
->      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
->      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
->      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
->      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
->      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
->      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
->      & 'UCONST= ',1pE16.6,' (Constraint energy)'/ 
->      & 'ETOT=  ',1pE16.6,' (total)')
-> #else
->       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
->      &  estr,wbond,ebe,wang,
->      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
->      &  ecorr,wcorr,
->      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
->      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
->      &  ebr*nss,Uconst,etot
->    10 format (/'Virtual-chain energies:'//
->      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
->      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
->      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
->      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
->      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
->      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
->      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
->      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
->      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
->      & ' (SS bridges & dist. cnstr.)'/
->      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
->      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
->      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
->      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
->      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
->      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
->      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
->      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
->      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
->      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
->      & 'UCONST=',1pE16.6,' (Constraint energy)'/ 
->      & 'ETOT=  ',1pE16.6,' (total)')
-> #endif
-102c794
-<       subroutine elj_short(evdw)
----
->       subroutine elj(evdw)
-129a822,823
-> C Change 12/1/95
->         num_conti=0
-140a835
-> C Change 12/1/95 to calculate four-body interactions
-142,149c837,850
-<             sss=sscale(dsqrt(rij)/sigma(itypi,itypj))
-<             if (sss.gt.0.0d0) then
-<               rrij=1.0D0/rij
-<               fac=rrij**expon2
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=e1+e2
-<               evdw=evdw+sss*evdwij
----
->             rrij=1.0D0/rij
-> c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
->             eps0ij=eps(itypi,itypj)
->             fac=rrij**expon2
->             e1=fac*fac*aa(itypi,itypj)
->             e2=fac*bb(itypi,itypj)
->             evdwij=e1+e2
-> cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-> cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-> cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
-> cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-> cd   &        bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
-> cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
->             evdw=evdw+evdwij
-153,164c854,864
-<               fac=-rrij*(e1+evdwij)*sss
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
-<               do k=1,3
-<                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
-<                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
-<               enddo
-<               do k=i,j-1
-<                 do l=1,3
-<                   gvdwc(l,k)=gvdwc(l,k)+gg(l)
-<                 enddo
----
->             fac=-rrij*(e1+evdwij)
->             gg(1)=xj*fac
->             gg(2)=yj*fac
->             gg(3)=zj*fac
->             do k=1,3
->               gvdwx(k,i)=gvdwx(k,i)-gg(k)
->               gvdwx(k,j)=gvdwx(k,j)+gg(k)
->             enddo
->             do k=i,j-1
->               do l=1,3
->                 gvdwc(l,k)=gvdwc(l,k)+gg(l)
-165a866,921
->             enddo
-> C
-> C 12/1/95, revised on 5/20/97
-> C
-> C Calculate the contact function. The ith column of the array JCONT will 
-> C contain the numbers of atoms that make contacts with the atom I (of numbers
-> C greater than I). The arrays FACONT and GACONT will contain the values of
-> C the contact function and its derivative.
-> C
-> C Uncomment next line, if the correlation interactions include EVDW explicitly.
-> c           if (j.gt.i+1 .and. evdwij.le.0.0D0) then
-> C Uncomment next line, if the correlation interactions are contact function only
->             if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
->               rij=dsqrt(rij)
->               sigij=sigma(itypi,itypj)
->               r0ij=rs0(itypi,itypj)
-> C
-> C Check whether the SC's are not too far to make a contact.
-> C
->               rcut=1.5d0*r0ij
->               call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
-> C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
-> C
->               if (fcont.gt.0.0D0) then
-> C If the SC-SC distance if close to sigma, apply spline.
-> cAdam           call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
-> cAdam &             fcont1,fprimcont1)
-> cAdam           fcont1=1.0d0-fcont1
-> cAdam           if (fcont1.gt.0.0d0) then
-> cAdam             fprimcont=fprimcont*fcont1+fcont*fprimcont1
-> cAdam             fcont=fcont*fcont1
-> cAdam           endif
-> C Uncomment following 4 lines to have the geometric average of the epsilon0's
-> cga             eps0ij=1.0d0/dsqrt(eps0ij)
-> cga             do k=1,3
-> cga               gg(k)=gg(k)*eps0ij
-> cga             enddo
-> cga             eps0ij=-evdwij*eps0ij
-> C Uncomment for AL's type of SC correlation interactions.
-> cadam           eps0ij=-evdwij
->                 num_conti=num_conti+1
->                 jcont(num_conti,i)=j
->                 facont(num_conti,i)=fcont*eps0ij
->                 fprimcont=eps0ij*fprimcont/rij
->                 fcont=expon*fcont
-> cAdam           gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
-> cAdam           gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
-> cAdam           gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
-> C Uncomment following 3 lines for Skolnick's type of SC correlation.
->                 gacont(1,num_conti,i)=-fprimcont*xj
->                 gacont(2,num_conti,i)=-fprimcont*yj
->                 gacont(3,num_conti,i)=-fprimcont*zj
-> cd              write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
-> cd              write (iout,'(2i3,3f10.5)') 
-> cd   &           i,j,(gacont(kk,num_conti,i),kk=1,3)
->               endif
-168a925,926
-> C Change 12/1/95
->         num_cont(i)=num_conti
-188c946
-<       subroutine eljk_long(evdw)
----
->       subroutine eljk(evdw)
-227,243c985,997
-<             sss=sscale(rij/sigma(itypi,itypj))
-< 
-<             if (sss.lt.1.0d0) then
-< 
-<               r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
-<               fac=r_shift_inv**expon
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=e_augm+e1+e2
-< cd            sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-< cd            epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-< cd            write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
-< cd   &          restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-< cd   &          bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
-< cd   &          sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
-< cd   &          (c(k,i),k=1,3),(c(k,j),k=1,3)
-<               evdw=evdw+evdwij*(1.0d0-sss)
----
->             r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
->             fac=r_shift_inv**expon
->             e1=fac*fac*aa(itypi,itypj)
->             e2=fac*bb(itypi,itypj)
->             evdwij=e_augm+e1+e2
-> cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-> cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-> cd          write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
-> cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-> cd   &        bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
-> cd   &        sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
-> cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
->             evdw=evdw+evdwij
-247,259c1001,1011
-<               fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
-<               fac=fac*(1.0d0-sss)
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
-<               do k=1,3
-<                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
-<                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
-<               enddo
-<               do k=i,j-1
-<                 do l=1,3
-<                   gvdwc(l,k)=gvdwc(l,k)+gg(l)
-<                 enddo
----
->             fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
->             gg(1)=xj*fac
->             gg(2)=yj*fac
->             gg(3)=zj*fac
->             do k=1,3
->               gvdwx(k,i)=gvdwx(k,i)-gg(k)
->               gvdwx(k,j)=gvdwx(k,j)+gg(k)
->             enddo
->             do k=i,j-1
->               do l=1,3
->                 gvdwc(l,k)=gvdwc(l,k)+gg(l)
-261,263c1013
-< 
-<             endif 
-< 
----
->             enddo
-276c1026
-<       subroutine eljk_short(evdw)
----
->       subroutine ebp(evdw)
-279c1029
-< C assuming the LJK potential of interaction.
----
-> C assuming the Berne-Pechukas potential of interaction.
-287a1038
->       include 'COMMON.NAMES'
-290,382c1041,1044
-<       include 'COMMON.NAMES'
-<       dimension gg(3)
-<       logical scheck
-< c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
-<       evdw=0.0D0
-<       do i=iatsc_s,iatsc_e
-<         itypi=itype(i)
-<         itypi1=itype(i+1)
-<         xi=c(1,nres+i)
-<         yi=c(2,nres+i)
-<         zi=c(3,nres+i)
-< C
-< C Calculate SC interaction energy.
-< C
-<         do iint=1,nint_gr(i)
-<           do j=istart(i,iint),iend(i,iint)
-<             itypj=itype(j)
-<             xj=c(1,nres+j)-xi
-<             yj=c(2,nres+j)-yi
-<             zj=c(3,nres+j)-zi
-<             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-<             fac_augm=rrij**expon
-<             e_augm=augm(itypi,itypj)*fac_augm
-<             r_inv_ij=dsqrt(rrij)
-<             rij=1.0D0/r_inv_ij 
-<             sss=sscale(rij/sigma(itypi,itypj))
-< 
-<             if (sss.gt.0.0d0) then
-< 
-<               r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
-<               fac=r_shift_inv**expon
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=e_augm+e1+e2
-< cd            sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-< cd            epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-< cd            write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
-< cd   &          restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-< cd   &          bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
-< cd   &          sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
-< cd   &          (c(k,i),k=1,3),(c(k,j),k=1,3)
-<               evdw=evdw+evdwij*sss
-< C 
-< C Calculate the components of the gradient in DC and X
-< C
-<               fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
-<               fac=fac*sss
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
-<               do k=1,3
-<                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
-<                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
-<               enddo
-<               do k=i,j-1
-<                 do l=1,3
-<                   gvdwc(l,k)=gvdwc(l,k)+gg(l)
-<                 enddo
-<               enddo
-< 
-<             endif 
-< 
-<           enddo      ! j
-<         enddo        ! iint
-<       enddo          ! i
-<       do i=1,nct
-<         do j=1,3
-<           gvdwc(j,i)=expon*gvdwc(j,i)
-<           gvdwx(j,i)=expon*gvdwx(j,i)
-<         enddo
-<       enddo
-<       return
-<       end
-< C-----------------------------------------------------------------------------
-<       subroutine ebp_long(evdw)
-< C
-< C This subroutine calculates the interaction energy of nonbonded side chains
-< C assuming the Berne-Pechukas potential of interaction.
-< C
-<       implicit real*8 (a-h,o-z)
-<       include 'DIMENSIONS'
-<       include 'COMMON.GEO'
-<       include 'COMMON.VAR'
-<       include 'COMMON.LOCAL'
-<       include 'COMMON.CHAIN'
-<       include 'COMMON.DERIV'
-<       include 'COMMON.NAMES'
-<       include 'COMMON.INTERACT'
-<       include 'COMMON.IOUNITS'
-<       include 'COMMON.CALC'
-<       common /srutu/ icall
-< c     double precision rrsave(maxdim)
-<       logical lprn
----
->       include 'COMMON.CALC'
->       common /srutu/ icall
-> c     double precision rrsave(maxdim)
->       logical lprn
-444,447d1105
-<             sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-< 
-<             if (sss.lt.1.0d0) then
-< 
-449c1107
-<               call sc_angular
----
->             call sc_angular
-452,462c1110,1120
-<               fac=(rrij*sigsq)**expon2
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=eps1*eps2rt*eps3rt*(e1+e2)
-<               eps2der=evdwij*eps3rt
-<               eps3der=evdwij*eps2rt
-<               evdwij=evdwij*eps2rt*eps3rt
-<               evdw=evdw+evdwij*(1.0d0-sss)
-<               if (lprn) then
-<               sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-<               epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
----
->             fac=(rrij*sigsq)**expon2
->             e1=fac*fac*aa(itypi,itypj)
->             e2=fac*bb(itypi,itypj)
->             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
->             eps2der=evdwij*eps3rt
->             eps3der=evdwij*eps2rt
->             evdwij=evdwij*eps2rt*eps3rt
->             evdw=evdw+evdwij
->             if (lprn) then
->             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
->             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-469,482d1126
-<               endif
-< C Calculate gradient components.
-<               e1=e1*eps1*eps2rt**2*eps3rt**2
-<               fac=-expon*(e1+evdwij)
-<               sigder=fac/sigsq
-<               fac=rrij*fac
-< C Calculate radial part of the gradient
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
-< C Calculate the angular part of the gradient and sum add the contributions
-< C to the appropriate components of the Cartesian gradient.
-<               call sc_grad_scale(1.0d0-sss)
-< 
-484,597d1127
-< 
-<           enddo      ! j
-<         enddo        ! iint
-<       enddo          ! i
-< c     stop
-<       return
-<       end
-< C-----------------------------------------------------------------------------
-<       subroutine ebp_short(evdw)
-< C
-< C This subroutine calculates the interaction energy of nonbonded side chains
-< C assuming the Berne-Pechukas potential of interaction.
-< C
-<       implicit real*8 (a-h,o-z)
-<       include 'DIMENSIONS'
-<       include 'COMMON.GEO'
-<       include 'COMMON.VAR'
-<       include 'COMMON.LOCAL'
-<       include 'COMMON.CHAIN'
-<       include 'COMMON.DERIV'
-<       include 'COMMON.NAMES'
-<       include 'COMMON.INTERACT'
-<       include 'COMMON.IOUNITS'
-<       include 'COMMON.CALC'
-<       common /srutu/ icall
-< c     double precision rrsave(maxdim)
-<       logical lprn
-<       evdw=0.0D0
-< c     print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
-<       evdw=0.0D0
-< c     if (icall.eq.0) then
-< c       lprn=.true.
-< c     else
-<         lprn=.false.
-< c     endif
-<       ind=0
-<       do i=iatsc_s,iatsc_e
-<         itypi=itype(i)
-<         itypi1=itype(i+1)
-<         xi=c(1,nres+i)
-<         yi=c(2,nres+i)
-<         zi=c(3,nres+i)
-<         dxi=dc_norm(1,nres+i)
-<         dyi=dc_norm(2,nres+i)
-<         dzi=dc_norm(3,nres+i)
-< c        dsci_inv=dsc_inv(itypi)
-<         dsci_inv=vbld_inv(i+nres)
-< C
-< C Calculate SC interaction energy.
-< C
-<         do iint=1,nint_gr(i)
-<           do j=istart(i,iint),iend(i,iint)
-<             ind=ind+1
-<             itypj=itype(j)
-< c            dscj_inv=dsc_inv(itypj)
-<             dscj_inv=vbld_inv(j+nres)
-<             chi1=chi(itypi,itypj)
-<             chi2=chi(itypj,itypi)
-<             chi12=chi1*chi2
-<             chip1=chip(itypi)
-<             chip2=chip(itypj)
-<             chip12=chip1*chip2
-<             alf1=alp(itypi)
-<             alf2=alp(itypj)
-<             alf12=0.5D0*(alf1+alf2)
-< C For diagnostics only!!!
-< c           chi1=0.0D0
-< c           chi2=0.0D0
-< c           chi12=0.0D0
-< c           chip1=0.0D0
-< c           chip2=0.0D0
-< c           chip12=0.0D0
-< c           alf1=0.0D0
-< c           alf2=0.0D0
-< c           alf12=0.0D0
-<             xj=c(1,nres+j)-xi
-<             yj=c(2,nres+j)-yi
-<             zj=c(3,nres+j)-zi
-<             dxj=dc_norm(1,nres+j)
-<             dyj=dc_norm(2,nres+j)
-<             dzj=dc_norm(3,nres+j)
-<             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-< cd          if (icall.eq.0) then
-< cd            rrsave(ind)=rrij
-< cd          else
-< cd            rrij=rrsave(ind)
-< cd          endif
-<             rij=dsqrt(rrij)
-<             sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-< 
-<             if (sss.gt.0.0d0) then
-< 
-< C Calculate the angle-dependent terms of energy & contributions to derivatives.
-<               call sc_angular
-< C Calculate whole angle-dependent part of epsilon and contributions
-< C to its derivatives
-<               fac=(rrij*sigsq)**expon2
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=eps1*eps2rt*eps3rt*(e1+e2)
-<               eps2der=evdwij*eps3rt
-<               eps3der=evdwij*eps2rt
-<               evdwij=evdwij*eps2rt*eps3rt
-<               evdw=evdw+evdwij*sss
-<               if (lprn) then
-<               sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-<               epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-< cd            write (iout,'(2(a3,i3,2x),15(0pf7.3))')
-< cd     &        restyp(itypi),i,restyp(itypj),j,
-< cd     &        epsi,sigm,chi1,chi2,chip1,chip2,
-< cd     &        eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
-< cd     &        om1,om2,om12,1.0D0/dsqrt(rrij),
-< cd     &        evdwij
-<               endif
-599,602c1129,1132
-<               e1=e1*eps1*eps2rt**2*eps3rt**2
-<               fac=-expon*(e1+evdwij)
-<               sigder=fac/sigsq
-<               fac=rrij*fac
----
->             e1=e1*eps1*eps2rt**2*eps3rt**2
->             fac=-expon*(e1+evdwij)
->             sigder=fac/sigsq
->             fac=rrij*fac
-604,606c1134,1136
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
----
->             gg(1)=xj*fac
->             gg(2)=yj*fac
->             gg(3)=zj*fac
-609,612c1139
-<               call sc_grad_scale(sss)
-< 
-<             endif
-< 
----
->             call sc_grad
-620c1147
-<       subroutine egb_long(evdw)
----
->       subroutine egb(evdw)
-701,706d1227
-<             sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-< c            write(iout,*) "long",i,itypi,j,itypj," rij",1.0d0/rij,
-< c     &          " sigmaii",sigmaii(itypi,itypj)," sss",sss
-< 
-<             if (sss.lt.1.0d0) then
-< 
-709,712c1230,1233
-<               call sc_angular
-<               sigsq=1.0D0/sigsq
-<               sig=sig0ij*dsqrt(sigsq)
-<               rij_shift=1.0D0/rij-sig+sig0ij
----
->             call sc_angular
->             sigsq=1.0D0/sigsq
->             sig=sig0ij*dsqrt(sigsq)
->             rij_shift=1.0D0/rij-sig+sig0ij
-714c1235
-< c              rij_shift=1.2*sig0ij
----
-> c            rij_shift=1.2*sig0ij
-716,723c1237,1244
-<               if (rij_shift.le.0.0D0) then
-<                 evdw=1.0D20
-< cd                write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-< cd     &          restyp(itypi),i,restyp(itypj),j,
-< cd     &          rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) 
-<                 return
-<               endif
-<               sigder=-sig*sigsq
----
->             if (rij_shift.le.0.0D0) then
->               evdw=1.0D20
-> cd              write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-> cd     &        restyp(itypi),i,restyp(itypj),j,
-> cd     &        rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) 
->               return
->             endif
->             sigder=-sig*sigsq
-725,732c1246,1253
-<               rij_shift=1.0D0/rij_shift 
-<               fac=rij_shift**expon
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=eps1*eps2rt*eps3rt*(e1+e2)
-<               eps2der=evdwij*eps3rt
-<               eps3der=evdwij*eps2rt
-< c              write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
----
->             rij_shift=1.0D0/rij_shift 
->             fac=rij_shift**expon
->             e1=fac*fac*aa(itypi,itypj)
->             e2=fac*bb(itypi,itypj)
->             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
->             eps2der=evdwij*eps3rt
->             eps3der=evdwij*eps2rt
-> c            write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
-734,746c1255,1266
-<               evdwij=evdwij*eps2rt*eps3rt
-<               evdw=evdw+evdwij*(1.0d0-sss)
-< c              write (iout,*) "evdwij",evdwij," evdw",evdw
-<               if (lprn) then
-<               sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-<               epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-<               write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-<      &          restyp(itypi),i,restyp(itypj),j,
-<      &          epsi,sigm,chi1,chi2,chip1,chip2,
-<      &          eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
-<      &          om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
-<      &          evdwij
-<               endif
----
->             evdwij=evdwij*eps2rt*eps3rt
->             evdw=evdw+evdwij
->             if (lprn) then
->             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
->             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
->             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
->      &        restyp(itypi),i,restyp(itypj),j,
->      &        epsi,sigm,chi1,chi2,chip1,chip2,
->      &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
->      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
->      &        evdwij
->             endif
-748c1268
-<               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') 
----
->             if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') 
-752,756c1272,1276
-<               e1=e1*eps1*eps2rt**2*eps3rt**2
-<               fac=-expon*(e1+evdwij)*rij_shift
-<               sigder=fac*sigder
-<               fac=rij*fac
-< c              fac=0.0d0
----
->             e1=e1*eps1*eps2rt**2*eps3rt**2
->             fac=-expon*(e1+evdwij)*rij_shift
->             sigder=fac*sigder
->             fac=rij*fac
-> c            fac=0.0d0
-758,760c1278,1280
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
----
->             gg(1)=xj*fac
->             gg(2)=yj*fac
->             gg(3)=zj*fac
-762,765c1282
-<               call sc_grad_scale(1.0d0-sss)
-< 
-<             endif
-< 
----
->             call sc_grad
-773c1290
-<       subroutine egb_short(evdw)
----
->       subroutine egbv(evdw)
-776c1293
-< C assuming the Gay-Berne potential of interaction.
----
-> C assuming the Gay-Berne-Vorobjev potential of interaction.
-789c1306
-<       include 'COMMON.CONTROL'
----
->       common /srutu/ icall
-792d1308
-< ccccc      energy_dec=.false.
-796c1312
-< c     if (icall.eq.0) lprn=.false.
----
-> c     if (icall.eq.0) lprn=.true.
-809,810d1324
-< c        write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
-< c        write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
-820,822d1333
-< c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
-< c     &       1.0d0/vbld(j+nres)
-< c            write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
-823a1335
->             r0ij=r0(itypi,itypj)
-849,851d1360
-< c            write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
-< c            write (iout,*) "j",j," dc_norm",
-< c     &       dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
-854,858d1362
-<             sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-< c            write(iout,*) "short",i,itypi,j,itypj," rij",1.0d0/rij,
-< c     &          " sigmaii",sigmaii(itypi,itypj)," sss",sss
-<             if (sss.gt.0.0d0) then
-< 
-861,866c1365,1368
-<               call sc_angular
-<               sigsq=1.0D0/sigsq
-<               sig=sig0ij*dsqrt(sigsq)
-<               rij_shift=1.0D0/rij-sig+sig0ij
-< c for diagnostics; uncomment
-< c              rij_shift=1.2*sig0ij
----
->             call sc_angular
->             sigsq=1.0D0/sigsq
->             sig=sig0ij*dsqrt(sigsq)
->             rij_shift=1.0D0/rij-sig+r0ij
-868,875c1370,1374
-<               if (rij_shift.le.0.0D0) then
-<                 evdw=1.0D20
-< cd                write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-< cd     &          restyp(itypi),i,restyp(itypj),j,
-< cd     &          rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) 
-<                 return
-<               endif
-<               sigder=-sig*sigsq
----
->             if (rij_shift.le.0.0D0) then
->               evdw=1.0D20
->               return
->             endif
->             sigder=-sig*sigsq
-877,902c1376,1397
-<               rij_shift=1.0D0/rij_shift 
-<               fac=rij_shift**expon
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=eps1*eps2rt*eps3rt*(e1+e2)
-<               eps2der=evdwij*eps3rt
-<               eps3der=evdwij*eps2rt
-< c              write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
-< c     &        " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
-<               evdwij=evdwij*eps2rt*eps3rt
-<               evdw=evdw+evdwij*sss
-< c              write (iout,*) "evdwij",evdwij," evdw",evdw
-<               if (lprn) then
-<               sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-<               epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-<               write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-<      &          restyp(itypi),i,restyp(itypj),j,
-<      &          epsi,sigm,chi1,chi2,chip1,chip2,
-<      &          eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
-<      &          om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
-<      &          evdwij
-<               endif
-< 
-<               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') 
-<      &                        'evdw',i,j,evdwij
-< 
----
->             rij_shift=1.0D0/rij_shift 
->             fac=rij_shift**expon
->             e1=fac*fac*aa(itypi,itypj)
->             e2=fac*bb(itypi,itypj)
->             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
->             eps2der=evdwij*eps3rt
->             eps3der=evdwij*eps2rt
->             fac_augm=rrij**expon
->             e_augm=augm(itypi,itypj)*fac_augm
->             evdwij=evdwij*eps2rt*eps3rt
->             evdw=evdw+evdwij+e_augm
->             if (lprn) then
->             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
->             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
->             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
->      &        restyp(itypi),i,restyp(itypj),j,
->      &        epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
->      &        chi1,chi2,chip1,chip2,
->      &        eps1,eps2rt**2,eps3rt**2,
->      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
->      &        evdwij+e_augm
->             endif
-904,908c1399,1402
-<               e1=e1*eps1*eps2rt**2*eps3rt**2
-<               fac=-expon*(e1+evdwij)*rij_shift
-<               sigder=fac*sigder
-<               fac=rij*fac
-< c              fac=0.0d0
----
->             e1=e1*eps1*eps2rt**2*eps3rt**2
->             fac=-expon*(e1+evdwij)*rij_shift
->             sigder=fac*sigder
->             fac=rij*fac-2*expon*rrij*e_augm
-910,912c1404,1406
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
----
->             gg(1)=xj*fac
->             gg(2)=yj*fac
->             gg(3)=zj*fac
-914,917c1408
-<               call sc_grad_scale(sss)
-< 
-<             endif
-< 
----
->             call sc_grad
-921,922d1411
-< cccc      energy_dec=.false.
-<       return
-925,1189c1414,1482
-<       subroutine egbv_long(evdw)
-< C
-< C This subroutine calculates the interaction energy of nonbonded side chains
-< C assuming the Gay-Berne-Vorobjev potential of interaction.
-< C
-<       implicit real*8 (a-h,o-z)
-<       include 'DIMENSIONS'
-<       include 'COMMON.GEO'
-<       include 'COMMON.VAR'
-<       include 'COMMON.LOCAL'
-<       include 'COMMON.CHAIN'
-<       include 'COMMON.DERIV'
-<       include 'COMMON.NAMES'
-<       include 'COMMON.INTERACT'
-<       include 'COMMON.IOUNITS'
-<       include 'COMMON.CALC'
-<       common /srutu/ icall
-<       logical lprn
-<       evdw=0.0D0
-< c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
-<       evdw=0.0D0
-<       lprn=.false.
-< c     if (icall.eq.0) lprn=.true.
-<       ind=0
-<       do i=iatsc_s,iatsc_e
-<         itypi=itype(i)
-<         itypi1=itype(i+1)
-<         xi=c(1,nres+i)
-<         yi=c(2,nres+i)
-<         zi=c(3,nres+i)
-<         dxi=dc_norm(1,nres+i)
-<         dyi=dc_norm(2,nres+i)
-<         dzi=dc_norm(3,nres+i)
-< c        dsci_inv=dsc_inv(itypi)
-<         dsci_inv=vbld_inv(i+nres)
-< C
-< C Calculate SC interaction energy.
-< C
-<         do iint=1,nint_gr(i)
-<           do j=istart(i,iint),iend(i,iint)
-<             ind=ind+1
-<             itypj=itype(j)
-< c            dscj_inv=dsc_inv(itypj)
-<             dscj_inv=vbld_inv(j+nres)
-<             sig0ij=sigma(itypi,itypj)
-<             r0ij=r0(itypi,itypj)
-<             chi1=chi(itypi,itypj)
-<             chi2=chi(itypj,itypi)
-<             chi12=chi1*chi2
-<             chip1=chip(itypi)
-<             chip2=chip(itypj)
-<             chip12=chip1*chip2
-<             alf1=alp(itypi)
-<             alf2=alp(itypj)
-<             alf12=0.5D0*(alf1+alf2)
-< C For diagnostics only!!!
-< c           chi1=0.0D0
-< c           chi2=0.0D0
-< c           chi12=0.0D0
-< c           chip1=0.0D0
-< c           chip2=0.0D0
-< c           chip12=0.0D0
-< c           alf1=0.0D0
-< c           alf2=0.0D0
-< c           alf12=0.0D0
-<             xj=c(1,nres+j)-xi
-<             yj=c(2,nres+j)-yi
-<             zj=c(3,nres+j)-zi
-<             dxj=dc_norm(1,nres+j)
-<             dyj=dc_norm(2,nres+j)
-<             dzj=dc_norm(3,nres+j)
-<             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-<             rij=dsqrt(rrij)
-< 
-<             sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-< 
-<             if (sss.lt.1.0d0) then
-< 
-< C Calculate angle-dependent terms of energy and contributions to their
-< C derivatives.
-<               call sc_angular
-<               sigsq=1.0D0/sigsq
-<               sig=sig0ij*dsqrt(sigsq)
-<               rij_shift=1.0D0/rij-sig+r0ij
-< C I hate to put IF's in the loops, but here don't have another choice!!!!
-<               if (rij_shift.le.0.0D0) then
-<                 evdw=1.0D20
-<                 return
-<               endif
-<               sigder=-sig*sigsq
-< c---------------------------------------------------------------
-<               rij_shift=1.0D0/rij_shift 
-<               fac=rij_shift**expon
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=eps1*eps2rt*eps3rt*(e1+e2)
-<               eps2der=evdwij*eps3rt
-<               eps3der=evdwij*eps2rt
-<               fac_augm=rrij**expon
-<               e_augm=augm(itypi,itypj)*fac_augm
-<               evdwij=evdwij*eps2rt*eps3rt
-<               evdw=evdw+(evdwij+e_augm)*(1.0d0-sss)
-<               if (lprn) then
-<               sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-<               epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-<               write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-<      &          restyp(itypi),i,restyp(itypj),j,
-<      &          epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
-<      &          chi1,chi2,chip1,chip2,
-<      &          eps1,eps2rt**2,eps3rt**2,
-<      &          om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
-<      &          evdwij+e_augm
-<               endif
-< C Calculate gradient components.
-<               e1=e1*eps1*eps2rt**2*eps3rt**2
-<               fac=-expon*(e1+evdwij)*rij_shift
-<               sigder=fac*sigder
-<               fac=rij*fac-2*expon*rrij*e_augm
-< C Calculate the radial part of the gradient
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
-< C Calculate angular part of the gradient.
-<               call sc_grad_scale(1.0d0-sss)
-< 
-<             endif
-< 
-<           enddo      ! j
-<         enddo        ! iint
-<       enddo          ! i
-<       end
-< C-----------------------------------------------------------------------------
-<       subroutine egbv_short(evdw)
-< C
-< C This subroutine calculates the interaction energy of nonbonded side chains
-< C assuming the Gay-Berne-Vorobjev potential of interaction.
-< C
-<       implicit real*8 (a-h,o-z)
-<       include 'DIMENSIONS'
-<       include 'COMMON.GEO'
-<       include 'COMMON.VAR'
-<       include 'COMMON.LOCAL'
-<       include 'COMMON.CHAIN'
-<       include 'COMMON.DERIV'
-<       include 'COMMON.NAMES'
-<       include 'COMMON.INTERACT'
-<       include 'COMMON.IOUNITS'
-<       include 'COMMON.CALC'
-<       common /srutu/ icall
-<       logical lprn
-<       evdw=0.0D0
-< c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
-<       evdw=0.0D0
-<       lprn=.false.
-< c     if (icall.eq.0) lprn=.true.
-<       ind=0
-<       do i=iatsc_s,iatsc_e
-<         itypi=itype(i)
-<         itypi1=itype(i+1)
-<         xi=c(1,nres+i)
-<         yi=c(2,nres+i)
-<         zi=c(3,nres+i)
-<         dxi=dc_norm(1,nres+i)
-<         dyi=dc_norm(2,nres+i)
-<         dzi=dc_norm(3,nres+i)
-< c        dsci_inv=dsc_inv(itypi)
-<         dsci_inv=vbld_inv(i+nres)
-< C
-< C Calculate SC interaction energy.
-< C
-<         do iint=1,nint_gr(i)
-<           do j=istart(i,iint),iend(i,iint)
-<             ind=ind+1
-<             itypj=itype(j)
-< c            dscj_inv=dsc_inv(itypj)
-<             dscj_inv=vbld_inv(j+nres)
-<             sig0ij=sigma(itypi,itypj)
-<             r0ij=r0(itypi,itypj)
-<             chi1=chi(itypi,itypj)
-<             chi2=chi(itypj,itypi)
-<             chi12=chi1*chi2
-<             chip1=chip(itypi)
-<             chip2=chip(itypj)
-<             chip12=chip1*chip2
-<             alf1=alp(itypi)
-<             alf2=alp(itypj)
-<             alf12=0.5D0*(alf1+alf2)
-< C For diagnostics only!!!
-< c           chi1=0.0D0
-< c           chi2=0.0D0
-< c           chi12=0.0D0
-< c           chip1=0.0D0
-< c           chip2=0.0D0
-< c           chip12=0.0D0
-< c           alf1=0.0D0
-< c           alf2=0.0D0
-< c           alf12=0.0D0
-<             xj=c(1,nres+j)-xi
-<             yj=c(2,nres+j)-yi
-<             zj=c(3,nres+j)-zi
-<             dxj=dc_norm(1,nres+j)
-<             dyj=dc_norm(2,nres+j)
-<             dzj=dc_norm(3,nres+j)
-<             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-<             rij=dsqrt(rrij)
-< 
-<             sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-< 
-<             if (sss.gt.0.0d0) then
-< 
-< C Calculate angle-dependent terms of energy and contributions to their
-< C derivatives.
-<               call sc_angular
-<               sigsq=1.0D0/sigsq
-<               sig=sig0ij*dsqrt(sigsq)
-<               rij_shift=1.0D0/rij-sig+r0ij
-< C I hate to put IF's in the loops, but here don't have another choice!!!!
-<               if (rij_shift.le.0.0D0) then
-<                 evdw=1.0D20
-<                 return
-<               endif
-<               sigder=-sig*sigsq
-< c---------------------------------------------------------------
-<               rij_shift=1.0D0/rij_shift 
-<               fac=rij_shift**expon
-<               e1=fac*fac*aa(itypi,itypj)
-<               e2=fac*bb(itypi,itypj)
-<               evdwij=eps1*eps2rt*eps3rt*(e1+e2)
-<               eps2der=evdwij*eps3rt
-<               eps3der=evdwij*eps2rt
-<               fac_augm=rrij**expon
-<               e_augm=augm(itypi,itypj)*fac_augm
-<               evdwij=evdwij*eps2rt*eps3rt
-<               evdw=evdw+(evdwij+e_augm)*sss
-<               if (lprn) then
-<               sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-<               epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-<               write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-<      &          restyp(itypi),i,restyp(itypj),j,
-<      &          epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
-<      &          chi1,chi2,chip1,chip2,
-<      &          eps1,eps2rt**2,eps3rt**2,
-<      &          om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
-<      &          evdwij+e_augm
-<               endif
-< C Calculate gradient components.
-<               e1=e1*eps1*eps2rt**2*eps3rt**2
-<               fac=-expon*(e1+evdwij)*rij_shift
-<               sigder=fac*sigder
-<               fac=rij*fac-2*expon*rrij*e_augm
-< C Calculate the radial part of the gradient
-<               gg(1)=xj*fac
-<               gg(2)=yj*fac
-<               gg(3)=zj*fac
-< C Calculate angular part of the gradient.
-<               call sc_grad_scale(sss)
-< 
-<             endif
-< 
-<           enddo      ! j
-<         enddo        ! iint
-<       enddo          ! i
-<       end
-< C----------------------------------------------------------------------------
-<       subroutine sc_grad_scale(scalfac)
----
->       subroutine sc_angular
-> C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
-> C om12. Called by ebp, egb, and egbv.
->       implicit none
->       include 'COMMON.CALC'
->       include 'COMMON.IOUNITS'
->       erij(1)=xj*rij
->       erij(2)=yj*rij
->       erij(3)=zj*rij
->       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
->       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
->       om12=dxi*dxj+dyi*dyj+dzi*dzj
->       chiom12=chi12*om12
-> C Calculate eps1(om12) and its derivative in om12
->       faceps1=1.0D0-om12*chiom12
->       faceps1_inv=1.0D0/faceps1
->       eps1=dsqrt(faceps1_inv)
-> C Following variable is eps1*deps1/dom12
->       eps1_om12=faceps1_inv*chiom12
-> c diagnostics only
-> c      faceps1_inv=om12
-> c      eps1=om12
-> c      eps1_om12=1.0d0
-> c      write (iout,*) "om12",om12," eps1",eps1
-> C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
-> C and om12.
->       om1om2=om1*om2
->       chiom1=chi1*om1
->       chiom2=chi2*om2
->       facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
->       sigsq=1.0D0-facsig*faceps1_inv
->       sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
->       sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
->       sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
-> c diagnostics only
-> c      sigsq=1.0d0
-> c      sigsq_om1=0.0d0
-> c      sigsq_om2=0.0d0
-> c      sigsq_om12=0.0d0
-> c      write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
-> c      write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
-> c     &    " eps1",eps1
-> C Calculate eps2 and its derivatives in om1, om2, and om12.
->       chipom1=chip1*om1
->       chipom2=chip2*om2
->       chipom12=chip12*om12
->       facp=1.0D0-om12*chipom12
->       facp_inv=1.0D0/facp
->       facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
-> c      write (iout,*) "chipom1",chipom1," chipom2",chipom2,
-> c     &  " chipom12",chipom12," facp",facp," facp_inv",facp_inv
-> C Following variable is the square root of eps2
->       eps2rt=1.0D0-facp1*facp_inv
-> C Following three variables are the derivatives of the square root of eps
-> C in om1, om2, and om12.
->       eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
->       eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
->       eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2 
-> C Evaluate the "asymmetric" factor in the VDW constant, eps3
->       eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12 
-> c      write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
-> c      write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
-> c     &  " eps2rt_om12",eps2rt_om12
-> C Calculate whole angle-dependent part of epsilon and contributions
-> C to its derivatives
->       return
->       end
-> C----------------------------------------------------------------------------
->       subroutine sc_grad
-1197d1489
-<       double precision scalfac
-1216c1508
-<         gg(k)=(gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k))*scalfac
----
->         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
-1221,1222c1513,1514
-<      &        +((eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
-<      &        +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv)*scalfac
----
->      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
->      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
-1224,1225c1516,1517
-<      &        +((eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
-<      &        +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv)*scalfac
----
->      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
->      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
-1240a1533,1605
-> C-----------------------------------------------------------------------
->       subroutine e_softsphere(evdw)
-> C
-> C This subroutine calculates the interaction energy of nonbonded side chains
-> C assuming the LJ potential of interaction.
-> C
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       parameter (accur=1.0d-10)
->       include 'COMMON.GEO'
->       include 'COMMON.VAR'
->       include 'COMMON.LOCAL'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.TORSION'
->       include 'COMMON.SBRIDGE'
->       include 'COMMON.NAMES'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CONTACTS'
->       dimension gg(3)
-> cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
->       evdw=0.0D0
->       do i=iatsc_s,iatsc_e
->         itypi=itype(i)
->         itypi1=itype(i+1)
->         xi=c(1,nres+i)
->         yi=c(2,nres+i)
->         zi=c(3,nres+i)
-> C
-> C Calculate SC interaction energy.
-> C
->         do iint=1,nint_gr(i)
-> cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-> cd   &                  'iend=',iend(i,iint)
->           do j=istart(i,iint),iend(i,iint)
->             itypj=itype(j)
->             xj=c(1,nres+j)-xi
->             yj=c(2,nres+j)-yi
->             zj=c(3,nres+j)-zi
->             rij=xj*xj+yj*yj+zj*zj
-> c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
->             r0ij=r0(itypi,itypj)
->             r0ijsq=r0ij*r0ij
-> c            print *,i,j,r0ij,dsqrt(rij)
->             if (rij.lt.r0ijsq) then
->               evdwij=0.25d0*(rij-r0ijsq)**2
->               fac=rij-r0ijsq
->             else
->               evdwij=0.0d0
->               fac=0.0d0
->             endif
->             evdw=evdw+evdwij
-> C 
-> C Calculate the components of the gradient in DC and X
-> C
->             gg(1)=xj*fac
->             gg(2)=yj*fac
->             gg(3)=zj*fac
->             do k=1,3
->               gvdwx(k,i)=gvdwx(k,i)-gg(k)
->               gvdwx(k,j)=gvdwx(k,j)+gg(k)
->             enddo
->             do k=i,j-1
->               do l=1,3
->                 gvdwc(l,k)=gvdwc(l,k)+gg(l)
->               enddo
->             enddo
->           enddo ! j
->         enddo ! iint
->       enddo ! i
->       return
->       end
-1242c1607,1608
-<       subroutine eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
----
->       subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
->      &              eello_turn4)
-1244,1248c1610
-< C This subroutine calculates the average interaction energy and its gradient
-< C in the virtual-bond vectors between non-adjacent peptide groups, based on 
-< C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715. 
-< C The potential depends both on the distance of peptide-group centers and on 
-< C the orientation of the CA-CA virtual bonds.
----
-> C Soft-sphere potential of p-p interaction
-1264,1315c1626,1627
-<       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
-<      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
-<       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
-<      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
-<       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
-< c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-< #ifdef MOMENT
-<       double precision scal_el /1.0d0/
-< #else
-<       double precision scal_el /0.5d0/
-< #endif
-< C 12/13/98 
-< C 13-go grudnia roku pamietnego... 
-<       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
-<      &                   0.0d0,1.0d0,0.0d0,
-<      &                   0.0d0,0.0d0,1.0d0/
-< cd      write(iout,*) 'In EELEC'
-< cd      do i=1,nloctyp
-< cd        write(iout,*) 'Type',i
-< cd        write(iout,*) 'B1',B1(:,i)
-< cd        write(iout,*) 'B2',B2(:,i)
-< cd        write(iout,*) 'CC',CC(:,:,i)
-< cd        write(iout,*) 'DD',DD(:,:,i)
-< cd        write(iout,*) 'EE',EE(:,:,i)
-< cd      enddo
-< cd      call check_vecgrad
-< cd      stop
-<       if (icheckgrad.eq.1) then
-<         do i=1,nres-1
-<           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
-<           do k=1,3
-<             dc_norm(k,i)=dc(k,i)*fac
-<           enddo
-< c          write (iout,*) 'i',i,' fac',fac
-<         enddo
-<       endif
-<       if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 
-<      &    .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or. 
-<      &    wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
-< c        call vec_and_deriv
-<         call set_matrices
-<       endif
-< cd      do i=1,nres-1
-< cd        write (iout,*) 'i=',i
-< cd        do k=1,3
-< cd        write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
-< cd        enddo
-< cd        do k=1,3
-< cd          write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)') 
-< cd     &     uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
-< cd        enddo
-< cd      enddo
----
->       dimension ggg(3)
-> cd      write(iout,*) 'In EELEC_soft_sphere'
-1323,1373d1634
-<       do i=1,nres
-<         num_cont_hb(i)=0
-<       enddo
-< cd      print '(a)','Enter EELEC'
-< cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
-<       do i=1,nres
-<         gel_loc_loc(i)=0.0d0
-<         gcorr_loc(i)=0.0d0
-<       enddo
-< cd      do i=1,nres
-< cd        write (iout,'(i3,3f10.5,5x,3f10.5)') 
-< cd     &     i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
-< cd      enddo
-< c
-< c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
-< C
-< C Loop over i,i+2 and i,i+3 pairs of the peptide groups
-< C
-<       do i=iturn3_start,iturn3_end
-<         dxi=dc(1,i)
-<         dyi=dc(2,i)
-<         dzi=dc(3,i)
-<         dx_normi=dc_norm(1,i)
-<         dy_normi=dc_norm(2,i)
-<         dz_normi=dc_norm(3,i)
-<         xmedi=c(1,i)+0.5d0*dxi
-<         ymedi=c(2,i)+0.5d0*dyi
-<         zmedi=c(3,i)+0.5d0*dzi
-<         num_conti=0
-<         call eelecij_scale(i,i+2,ees,evdw1,eel_loc)
-<         if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
-<         num_cont_hb(i)=num_conti
-<       enddo
-<       do i=iturn4_start,iturn4_end
-<         dxi=dc(1,i)
-<         dyi=dc(2,i)
-<         dzi=dc(3,i)
-<         dx_normi=dc_norm(1,i)
-<         dy_normi=dc_norm(2,i)
-<         dz_normi=dc_norm(3,i)
-<         xmedi=c(1,i)+0.5d0*dxi
-<         ymedi=c(2,i)+0.5d0*dyi
-<         zmedi=c(3,i)+0.5d0*dzi
-<         num_conti=0
-<         call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
-<         if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
-<         num_cont_hb(i)=num_cont_hb(i)+num_conti
-<       enddo   ! i
-< c
-< c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
-< c
-1378,1380d1638
-<         dx_normi=dc_norm(1,i)
-<         dy_normi=dc_norm(2,i)
-<         dz_normi=dc_norm(3,i)
-1387c1645,1684
-<           call eelecij_scale(i,j,ees,evdw1,eel_loc)
----
->           ind=ind+1
->           iteli=itel(i)
->           itelj=itel(j)
->           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
->           r0ij=rpp(iteli,itelj)
->           r0ijsq=r0ij*r0ij 
->           dxj=dc(1,j)
->           dyj=dc(2,j)
->           dzj=dc(3,j)
->           xj=c(1,j)+0.5D0*dxj-xmedi
->           yj=c(2,j)+0.5D0*dyj-ymedi
->           zj=c(3,j)+0.5D0*dzj-zmedi
->           rij=xj*xj+yj*yj+zj*zj
->           if (rij.lt.r0ijsq) then
->             evdw1ij=0.25d0*(rij-r0ijsq)**2
->             fac=rij-r0ijsq
->           else
->             evdw1ij=0.0d0
->             fac=0.0d0
->           endif
->           evdw1=evdw1+evdw1ij
-> C
-> C Calculate contributions to the Cartesian gradient.
-> C
->           ggg(1)=fac*xj
->           ggg(2)=fac*yj
->           ggg(3)=fac*zj
->           do k=1,3
->             ghalf=0.5D0*ggg(k)
->             gelc(k,i)=gelc(k,i)+ghalf
->             gelc(k,j)=gelc(k,j)+ghalf
->           enddo
-> *
-> * Loop over residues i+1 thru j-1.
-> *
->           do k=i+1,j-1
->             do l=1,3
->               gelc(l,k)=gelc(l,k)+ggg(l)
->             enddo
->           enddo
-1389d1685
-<         num_cont_hb(i)=num_cont_hb(i)+num_conti
-1393,1394c1689,2133
-< C-------------------------------------------------------------------------------
-<       subroutine eelecij_scale(i,j,ees,evdw1,eel_loc)
----
-> c------------------------------------------------------------------------------
->       subroutine vec_and_deriv
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
-> #ifdef MPI
->       include 'mpif.h'
-> #endif
->       include 'COMMON.IOUNITS'
->       include 'COMMON.GEO'
->       include 'COMMON.VAR'
->       include 'COMMON.LOCAL'
->       include 'COMMON.CHAIN'
->       include 'COMMON.VECTORS'
->       include 'COMMON.SETUP'
->       include 'COMMON.TIME1'
->       dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
-> C Compute the local reference systems. For reference system (i), the
-> C X-axis points from CA(i) to CA(i+1), the Y axis is in the 
-> C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
-> c      do i=1,nres-1
->       do i=ivec_start,ivec_end
->           if (i.eq.nres-1) then
-> C Case of the last full residue
-> C Compute the Z-axis
->             call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
->             costh=dcos(pi-theta(nres))
->             fac=1.0d0/dsqrt(1.0d0-costh*costh)
->             do k=1,3
->               uz(k,i)=fac*uz(k,i)
->             enddo
-> C Compute the derivatives of uz
->             uzder(1,1,1)= 0.0d0
->             uzder(2,1,1)=-dc_norm(3,i-1)
->             uzder(3,1,1)= dc_norm(2,i-1) 
->             uzder(1,2,1)= dc_norm(3,i-1)
->             uzder(2,2,1)= 0.0d0
->             uzder(3,2,1)=-dc_norm(1,i-1)
->             uzder(1,3,1)=-dc_norm(2,i-1)
->             uzder(2,3,1)= dc_norm(1,i-1)
->             uzder(3,3,1)= 0.0d0
->             uzder(1,1,2)= 0.0d0
->             uzder(2,1,2)= dc_norm(3,i)
->             uzder(3,1,2)=-dc_norm(2,i) 
->             uzder(1,2,2)=-dc_norm(3,i)
->             uzder(2,2,2)= 0.0d0
->             uzder(3,2,2)= dc_norm(1,i)
->             uzder(1,3,2)= dc_norm(2,i)
->             uzder(2,3,2)=-dc_norm(1,i)
->             uzder(3,3,2)= 0.0d0
-> C Compute the Y-axis
->             facy=fac
->             do k=1,3
->               uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
->             enddo
-> C Compute the derivatives of uy
->             do j=1,3
->               do k=1,3
->                 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
->      &                        -dc_norm(k,i)*dc_norm(j,i-1)
->                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
->               enddo
->               uyder(j,j,1)=uyder(j,j,1)-costh
->               uyder(j,j,2)=1.0d0+uyder(j,j,2)
->             enddo
->             do j=1,2
->               do k=1,3
->                 do l=1,3
->                   uygrad(l,k,j,i)=uyder(l,k,j)
->                   uzgrad(l,k,j,i)=uzder(l,k,j)
->                 enddo
->               enddo
->             enddo 
->             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
->             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
->             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
->             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
->           else
-> C Other residues
-> C Compute the Z-axis
->             call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
->             costh=dcos(pi-theta(i+2))
->             fac=1.0d0/dsqrt(1.0d0-costh*costh)
->             do k=1,3
->               uz(k,i)=fac*uz(k,i)
->             enddo
-> C Compute the derivatives of uz
->             uzder(1,1,1)= 0.0d0
->             uzder(2,1,1)=-dc_norm(3,i+1)
->             uzder(3,1,1)= dc_norm(2,i+1) 
->             uzder(1,2,1)= dc_norm(3,i+1)
->             uzder(2,2,1)= 0.0d0
->             uzder(3,2,1)=-dc_norm(1,i+1)
->             uzder(1,3,1)=-dc_norm(2,i+1)
->             uzder(2,3,1)= dc_norm(1,i+1)
->             uzder(3,3,1)= 0.0d0
->             uzder(1,1,2)= 0.0d0
->             uzder(2,1,2)= dc_norm(3,i)
->             uzder(3,1,2)=-dc_norm(2,i) 
->             uzder(1,2,2)=-dc_norm(3,i)
->             uzder(2,2,2)= 0.0d0
->             uzder(3,2,2)= dc_norm(1,i)
->             uzder(1,3,2)= dc_norm(2,i)
->             uzder(2,3,2)=-dc_norm(1,i)
->             uzder(3,3,2)= 0.0d0
-> C Compute the Y-axis
->             facy=fac
->             do k=1,3
->               uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
->             enddo
-> C Compute the derivatives of uy
->             do j=1,3
->               do k=1,3
->                 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
->      &                        -dc_norm(k,i)*dc_norm(j,i+1)
->                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
->               enddo
->               uyder(j,j,1)=uyder(j,j,1)-costh
->               uyder(j,j,2)=1.0d0+uyder(j,j,2)
->             enddo
->             do j=1,2
->               do k=1,3
->                 do l=1,3
->                   uygrad(l,k,j,i)=uyder(l,k,j)
->                   uzgrad(l,k,j,i)=uzder(l,k,j)
->                 enddo
->               enddo
->             enddo 
->             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
->             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
->             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
->             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
->           endif
->       enddo
->       do i=1,nres-1
->         vbld_inv_temp(1)=vbld_inv(i+1)
->         if (i.lt.nres-1) then
->           vbld_inv_temp(2)=vbld_inv(i+2)
->           else
->           vbld_inv_temp(2)=vbld_inv(i)
->           endif
->         do j=1,2
->           do k=1,3
->             do l=1,3
->               uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
->               uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
->             enddo
->           enddo
->         enddo
->       enddo
-> #ifdef MPI
->       if (nfgtasks.gt.1) then
->         time00=MPI_Wtime()
-> c        print *,"Processor",fg_rank,kolor," ivec_start",ivec_start,
-> c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
-> c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
->         call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank),
->      &   MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
->      &   FG_COMM,IERR)
->         call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank),
->      &   MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
->      &   FG_COMM,IERR)
->         call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
->      &   ivec_count(fg_rank),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
->      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM,IERR)
->         call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
->      &   ivec_count(fg_rank),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
->      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM,IERR)
->       endif
->       time_gather=time_gather+MPI_Wtime()-time00
-> c      if (fg_rank.eq.0) then
-> c        write (iout,*) "Arrays UY and UZ"
-> c        do i=1,nres-1
-> c          write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
-> c     &     (uz(k,i),k=1,3)
-> c        enddo
-> c      endif
-> #endif
->       return
->       end
-> C-----------------------------------------------------------------------------
->       subroutine check_vecgrad
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.GEO'
->       include 'COMMON.VAR'
->       include 'COMMON.LOCAL'
->       include 'COMMON.CHAIN'
->       include 'COMMON.VECTORS'
->       dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
->       dimension uyt(3,maxres),uzt(3,maxres)
->       dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
->       double precision delta /1.0d-7/
->       call vec_and_deriv
-> cd      do i=1,nres
-> crc          write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
-> crc          write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
-> crc          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
-> cd          write(iout,'(2i5,2(3f10.5,5x))') i,1,
-> cd     &     (dc_norm(if90,i),if90=1,3)
-> cd          write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
-> cd          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
-> cd          write(iout,'(a)')
-> cd      enddo
->       do i=1,nres
->         do j=1,2
->           do k=1,3
->             do l=1,3
->               uygradt(l,k,j,i)=uygrad(l,k,j,i)
->               uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
->             enddo
->           enddo
->         enddo
->       enddo
->       call vec_and_deriv
->       do i=1,nres
->         do j=1,3
->           uyt(j,i)=uy(j,i)
->           uzt(j,i)=uz(j,i)
->         enddo
->       enddo
->       do i=1,nres
-> cd        write (iout,*) 'i=',i
->         do k=1,3
->           erij(k)=dc_norm(k,i)
->         enddo
->         do j=1,3
->           do k=1,3
->             dc_norm(k,i)=erij(k)
->           enddo
->           dc_norm(j,i)=dc_norm(j,i)+delta
-> c          fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
-> c          do k=1,3
-> c            dc_norm(k,i)=dc_norm(k,i)/fac
-> c          enddo
-> c          write (iout,*) (dc_norm(k,i),k=1,3)
-> c          write (iout,*) (erij(k),k=1,3)
->           call vec_and_deriv
->           do k=1,3
->             uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
->             uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
->             uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
->             uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
->           enddo 
-> c          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)') 
-> c     &      j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
-> c     &      (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
->         enddo
->         do k=1,3
->           dc_norm(k,i)=erij(k)
->         enddo
-> cd        do k=1,3
-> cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)') 
-> cd     &      k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
-> cd     &      (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
-> cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)') 
-> cd     &      k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
-> cd     &      (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
-> cd          write (iout,'(a)')
-> cd        enddo
->       enddo
->       return
->       end
-> C--------------------------------------------------------------------------
->       subroutine set_matrices
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.GEO'
->       include 'COMMON.VAR'
->       include 'COMMON.LOCAL'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VECTORS'
->       include 'COMMON.FFIELD'
->       double precision auxvec(2),auxmat(2,2)
-> C
-> C Compute the virtual-bond-torsional-angle dependent quantities needed
-> C to calculate the el-loc multibody terms of various order.
-> C
->       do i=3,nres+1
->         if (i .lt. nres+1) then
->           sin1=dsin(phi(i))
->           cos1=dcos(phi(i))
->           sintab(i-2)=sin1
->           costab(i-2)=cos1
->           obrot(1,i-2)=cos1
->           obrot(2,i-2)=sin1
->           sin2=dsin(2*phi(i))
->           cos2=dcos(2*phi(i))
->           sintab2(i-2)=sin2
->           costab2(i-2)=cos2
->           obrot2(1,i-2)=cos2
->           obrot2(2,i-2)=sin2
->           Ug(1,1,i-2)=-cos1
->           Ug(1,2,i-2)=-sin1
->           Ug(2,1,i-2)=-sin1
->           Ug(2,2,i-2)= cos1
->           Ug2(1,1,i-2)=-cos2
->           Ug2(1,2,i-2)=-sin2
->           Ug2(2,1,i-2)=-sin2
->           Ug2(2,2,i-2)= cos2
->         else
->           costab(i-2)=1.0d0
->           sintab(i-2)=0.0d0
->           obrot(1,i-2)=1.0d0
->           obrot(2,i-2)=0.0d0
->           obrot2(1,i-2)=0.0d0
->           obrot2(2,i-2)=0.0d0
->           Ug(1,1,i-2)=1.0d0
->           Ug(1,2,i-2)=0.0d0
->           Ug(2,1,i-2)=0.0d0
->           Ug(2,2,i-2)=1.0d0
->           Ug2(1,1,i-2)=0.0d0
->           Ug2(1,2,i-2)=0.0d0
->           Ug2(2,1,i-2)=0.0d0
->           Ug2(2,2,i-2)=0.0d0
->         endif
->         if (i .gt. 3 .and. i .lt. nres+1) then
->           obrot_der(1,i-2)=-sin1
->           obrot_der(2,i-2)= cos1
->           Ugder(1,1,i-2)= sin1
->           Ugder(1,2,i-2)=-cos1
->           Ugder(2,1,i-2)=-cos1
->           Ugder(2,2,i-2)=-sin1
->           dwacos2=cos2+cos2
->           dwasin2=sin2+sin2
->           obrot2_der(1,i-2)=-dwasin2
->           obrot2_der(2,i-2)= dwacos2
->           Ug2der(1,1,i-2)= dwasin2
->           Ug2der(1,2,i-2)=-dwacos2
->           Ug2der(2,1,i-2)=-dwacos2
->           Ug2der(2,2,i-2)=-dwasin2
->         else
->           obrot_der(1,i-2)=0.0d0
->           obrot_der(2,i-2)=0.0d0
->           Ugder(1,1,i-2)=0.0d0
->           Ugder(1,2,i-2)=0.0d0
->           Ugder(2,1,i-2)=0.0d0
->           Ugder(2,2,i-2)=0.0d0
->           obrot2_der(1,i-2)=0.0d0
->           obrot2_der(2,i-2)=0.0d0
->           Ug2der(1,1,i-2)=0.0d0
->           Ug2der(1,2,i-2)=0.0d0
->           Ug2der(2,1,i-2)=0.0d0
->           Ug2der(2,2,i-2)=0.0d0
->         endif
-> c        if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
->         if (i.gt. nnt+2 .and. i.lt.nct+2) then
->           iti = itortyp(itype(i-2))
->         else
->           iti=ntortyp+1
->         endif
-> c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
->         if (i.gt. nnt+1 .and. i.lt.nct+1) then
->           iti1 = itortyp(itype(i-1))
->         else
->           iti1=ntortyp+1
->         endif
-> cd        write (iout,*) '*******i',i,' iti1',iti
-> cd        write (iout,*) 'b1',b1(:,iti)
-> cd        write (iout,*) 'b2',b2(:,iti)
-> cd        write (iout,*) 'Ug',Ug(:,:,i-2)
-> c        if (i .gt. iatel_s+2) then
->         if (i .gt. nnt+2) then
->           call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
->           call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
->           call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
->           call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
->           call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
->           call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
->           call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
->         else
->           do k=1,2
->             Ub2(k,i-2)=0.0d0
->             Ctobr(k,i-2)=0.0d0 
->             Dtobr2(k,i-2)=0.0d0
->             do l=1,2
->               EUg(l,k,i-2)=0.0d0
->               CUg(l,k,i-2)=0.0d0
->               DUg(l,k,i-2)=0.0d0
->               DtUg2(l,k,i-2)=0.0d0
->             enddo
->           enddo
->         endif
->         call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
->         call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
->         call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
->         call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
->         call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
->         call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
->         call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
->         do k=1,2
->           muder(k,i-2)=Ub2der(k,i-2)
->         enddo
-> c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
->         if (i.gt. nnt+1 .and. i.lt.nct+1) then
->           iti1 = itortyp(itype(i-1))
->         else
->           iti1=ntortyp+1
->         endif
->         do k=1,2
->           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
->         enddo
-> C Vectors and matrices dependent on a single virtual-bond dihedral.
->         call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
->         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2)) 
->         call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2)) 
->         call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
->         call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
->         call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
->         call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
->         call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
->         call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
-> cd        write (iout,*) 'mu ',mu(:,i-2)
-> cd        write (iout,*) 'mu1',mu1(:,i-2)
-> cd        write (iout,*) 'mu2',mu2(:,i-2)
->       enddo
-> C Matrices dependent on two consecutive virtual-bond dihedrals.
-> C The order of matrices is from left to right.
->       do i=2,nres-1
->         call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
->         call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
->         call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
->         call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
->         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
->         call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
->         call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
->         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
->       enddo
-> cd      do i=1,nres
-> cd        iti = itortyp(itype(i))
-> cd        write (iout,*) i
-> cd        do j=1,2
-> cd        write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)') 
-> cd     &  (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
-> cd        enddo
-> cd      enddo
->       return
->       end
-> C--------------------------------------------------------------------------
->       subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-1420,1422c2159
-<       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
-<      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
-<      &    num_conti,j1,j2
----
->       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
-1434,1485c2171,2284
-<           ind=ind+1
-<           iteli=itel(i)
-<           itelj=itel(j)
-<           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
-<           aaa=app(iteli,itelj)
-<           bbb=bpp(iteli,itelj)
-<           ael6i=ael6(iteli,itelj)
-<           ael3i=ael3(iteli,itelj) 
-< C Diagnostics only!!!
-< c         aaa=0.0D0
-< c         bbb=0.0D0
-< c         ael6i=0.0D0
-< c         ael3i=0.0D0
-< C End diagnostics
-<           dxj=dc(1,j)
-<           dyj=dc(2,j)
-<           dzj=dc(3,j)
-<           dx_normj=dc_norm(1,j)
-<           dy_normj=dc_norm(2,j)
-<           dz_normj=dc_norm(3,j)
-<           xj=c(1,j)+0.5D0*dxj-xmedi
-<           yj=c(2,j)+0.5D0*dyj-ymedi
-<           zj=c(3,j)+0.5D0*dzj-zmedi
-<           rij=xj*xj+yj*yj+zj*zj
-<           rrmij=1.0D0/rij
-<           rij=dsqrt(rij)
-<           rmij=1.0D0/rij
-< c For extracting the short-range part of Evdwpp
-<           sss=sscale(rij/rpp(iteli,itelj))
-< c
-<           r3ij=rrmij*rmij
-<           r6ij=r3ij*r3ij  
-<           cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
-<           cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
-<           cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
-<           fac=cosa-3.0D0*cosb*cosg
-<           ev1=aaa*r6ij*r6ij
-< c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
-<           if (j.eq.i+2) ev1=scal_el*ev1
-<           ev2=bbb*r6ij
-<           fac3=ael6i*r6ij
-<           fac4=ael3i*r3ij
-<           evdwij=ev1+ev2
-<           el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
-<           el2=fac4*fac       
-<           eesij=el1+el2
-< C 12/26/95 - for the evaluation of multi-body H-bonding interactions
-<           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
-<           ees=ees+eesij
-<           evdw1=evdw1+evdwij*(1.0d0-sss)
-< cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
-< cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
----
-> cd      write(iout,*) 'In EELEC'
-> cd      do i=1,nloctyp
-> cd        write(iout,*) 'Type',i
-> cd        write(iout,*) 'B1',B1(:,i)
-> cd        write(iout,*) 'B2',B2(:,i)
-> cd        write(iout,*) 'CC',CC(:,:,i)
-> cd        write(iout,*) 'DD',DD(:,:,i)
-> cd        write(iout,*) 'EE',EE(:,:,i)
-> cd      enddo
-> cd      call check_vecgrad
-> cd      stop
->       if (icheckgrad.eq.1) then
->         do i=1,nres-1
->           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
->           do k=1,3
->             dc_norm(k,i)=dc(k,i)*fac
->           enddo
-> c          write (iout,*) 'i',i,' fac',fac
->         enddo
->       endif
->       if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 
->      &    .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or. 
->      &    wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
-> c        call vec_and_deriv
->         call set_matrices
->       endif
-> cd      do i=1,nres-1
-> cd        write (iout,*) 'i=',i
-> cd        do k=1,3
-> cd        write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
-> cd        enddo
-> cd        do k=1,3
-> cd          write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)') 
-> cd     &     uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
-> cd        enddo
-> cd      enddo
->       num_conti_hb=0
->       ees=0.0D0
->       evdw1=0.0D0
->       eel_loc=0.0d0 
->       eello_turn3=0.0d0
->       eello_turn4=0.0d0
->       ind=0
->       do i=1,nres
->         num_cont_hb(i)=0
->       enddo
-> cd      print '(a)','Enter EELEC'
-> cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
->       do i=1,nres
->         gel_loc_loc(i)=0.0d0
->         gcorr_loc(i)=0.0d0
->       enddo
->       do i=iatel_s,iatel_e
->         dxi=dc(1,i)
->         dyi=dc(2,i)
->         dzi=dc(3,i)
->         dx_normi=dc_norm(1,i)
->         dy_normi=dc_norm(2,i)
->         dz_normi=dc_norm(3,i)
->         xmedi=c(1,i)+0.5d0*dxi
->         ymedi=c(2,i)+0.5d0*dyi
->         zmedi=c(3,i)+0.5d0*dzi
->         num_conti=0
-> c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
->         do j=ielstart(i),ielend(i)
->           ind=ind+1
->           iteli=itel(i)
->           itelj=itel(j)
->           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
->           aaa=app(iteli,itelj)
->           bbb=bpp(iteli,itelj)
->           ael6i=ael6(iteli,itelj)
->           ael3i=ael3(iteli,itelj) 
-> C Diagnostics only!!!
-> c         aaa=0.0D0
-> c         bbb=0.0D0
-> c         ael6i=0.0D0
-> c         ael3i=0.0D0
-> C End diagnostics
->           dxj=dc(1,j)
->           dyj=dc(2,j)
->           dzj=dc(3,j)
->           dx_normj=dc_norm(1,j)
->           dy_normj=dc_norm(2,j)
->           dz_normj=dc_norm(3,j)
->           xj=c(1,j)+0.5D0*dxj-xmedi
->           yj=c(2,j)+0.5D0*dyj-ymedi
->           zj=c(3,j)+0.5D0*dzj-zmedi
->           rij=xj*xj+yj*yj+zj*zj
->           rrmij=1.0D0/rij
->           rij=dsqrt(rij)
->           rmij=1.0D0/rij
->           r3ij=rrmij*rmij
->           r6ij=r3ij*r3ij  
->           cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
->           cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
->           cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
->           fac=cosa-3.0D0*cosb*cosg
->           ev1=aaa*r6ij*r6ij
-> c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
->           if (j.eq.i+2) ev1=scal_el*ev1
->           ev2=bbb*r6ij
->           fac3=ael6i*r6ij
->           fac4=ael3i*r3ij
->           evdwij=ev1+ev2
->           el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
->           el2=fac4*fac       
->           eesij=el1+el2
-> C 12/26/95 - for the evaluation of multi-body H-bonding interactions
->           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
->           ees=ees+eesij
->           evdw1=evdw1+evdwij
-> cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
-> cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
-1498c2297
-<           facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss)
----
->           facvdw=-6*rrmij*(ev1+evdwij)
-1540c2339
-<           facvdw=(ev1+evdwij)*(1.0d0-sss) 
----
->           facvdw=ev1+evdwij 
-1876a2676,2683
->           if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
-> C Contributions from turns
->             a_temp(1,1)=a22
->             a_temp(1,2)=a23
->             a_temp(2,1)=a32
->             a_temp(2,2)=a33
->             call eturn34(i,j,eello_turn3,eello_turn4)
->           endif
-2073a2881,2889
->         enddo ! j
->         num_cont_hb(i)=num_conti
->       enddo   ! i
-> cd      do i=1,nres
-> cd        write (iout,'(i3,3f10.5,5x,3f10.5)') 
-> cd     &     i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
-> cd      enddo
-> c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
-> ccc      eel_loc=eel_loc+eello_turn3
-2076,2080c2892,2894
-< C-----------------------------------------------------------------------
-<       subroutine evdwpp_long(evdw1)
-< C
-< C Compute Evdwpp
-< C 
----
-> C-----------------------------------------------------------------------------
->       subroutine eturn34(i,j,eello_turn3,eello_turn4)
-> C Third- and fourth-order contributions from turns
-2083d2896
-<       include 'COMMON.CONTROL'
-2094a2908
->       include 'COMMON.CONTROL'
-2096,2148c2910,2917
-< c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-< #ifdef MOMENT
-<       double precision scal_el /1.0d0/
-< #else
-<       double precision scal_el /0.5d0/
-< #endif
-<       evdw1=0.0D0
-<       do i=iatel_s,iatel_e
-<         dxi=dc(1,i)
-<         dyi=dc(2,i)
-<         dzi=dc(3,i)
-<         dx_normi=dc_norm(1,i)
-<         dy_normi=dc_norm(2,i)
-<         dz_normi=dc_norm(3,i)
-<         xmedi=c(1,i)+0.5d0*dxi
-<         ymedi=c(2,i)+0.5d0*dyi
-<         zmedi=c(3,i)+0.5d0*dzi
-<         num_conti=0
-< c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
-<         do j=ielstart(i),ielend(i)
-<           ind=ind+1
-<           iteli=itel(i)
-<           itelj=itel(j)
-<           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
-<           aaa=app(iteli,itelj)
-<           bbb=bpp(iteli,itelj)
-<           dxj=dc(1,j)
-<           dyj=dc(2,j)
-<           dzj=dc(3,j)
-<           dx_normj=dc_norm(1,j)
-<           dy_normj=dc_norm(2,j)
-<           dz_normj=dc_norm(3,j)
-<           xj=c(1,j)+0.5D0*dxj-xmedi
-<           yj=c(2,j)+0.5D0*dyj-ymedi
-<           zj=c(3,j)+0.5D0*dzj-zmedi
-<           rij=xj*xj+yj*yj+zj*zj
-<           rrmij=1.0D0/rij
-<           rij=dsqrt(rij)
-<           sss=sscale(rij/rpp(iteli,itelj))
-<           if (sss.lt.1.0d0) then
-<             rmij=1.0D0/rij
-<             r3ij=rrmij*rmij
-<             r6ij=r3ij*r3ij  
-<             ev1=aaa*r6ij*r6ij
-< c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
-<             if (j.eq.i+2) ev1=scal_el*ev1
-<             ev2=bbb*r6ij
-<             evdwij=ev1+ev2
-<             if (energy_dec) then 
-<               write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
-<               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
-<             endif
-<             evdw1=evdw1+evdwij*(1.0d0-sss)
----
->       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
->      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
->      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
->       double precision agg(3,4),aggi(3,4),aggi1(3,4),
->      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
->       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
->       if (j.eq.i+2) then
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-2150c2919,2980
-< C Calculate contributions to the Cartesian gradient.
----
-> C               Third-order contributions
-> C        
-> C                 (i+2)o----(i+3)
-> C                      | |
-> C                      | |
-> C                 (i+1)o----i
-> C
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC   
-> cd        call checkint_turn3(i,a_temp,eello_turn3_num)
->         call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
->         call transpose2(auxmat(1,1),auxmat1(1,1))
->         call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
->         eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
->         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
->      &          'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
-> cd        write (2,*) 'i,',i,' j',j,'eello_turn3',
-> cd     &    0.5d0*(pizda(1,1)+pizda(2,2)),
-> cd     &    ' eello_turn3_num',4*eello_turn3_num
-> C Derivatives in gamma(i)
->         call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
->         call transpose2(auxmat2(1,1),auxmat3(1,1))
->         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
->         gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
-> C Derivatives in gamma(i+1)
->         call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
->         call transpose2(auxmat2(1,1),auxmat3(1,1))
->         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
->         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
->      &    +0.5d0*(pizda(1,1)+pizda(2,2))
-> C Cartesian derivatives
->         do l=1,3
->           a_temp(1,1)=aggi(l,1)
->           a_temp(1,2)=aggi(l,2)
->           a_temp(2,1)=aggi(l,3)
->           a_temp(2,2)=aggi(l,4)
->           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
->           gcorr3_turn(l,i)=gcorr3_turn(l,i)
->      &      +0.5d0*(pizda(1,1)+pizda(2,2))
->           a_temp(1,1)=aggi1(l,1)
->           a_temp(1,2)=aggi1(l,2)
->           a_temp(2,1)=aggi1(l,3)
->           a_temp(2,2)=aggi1(l,4)
->           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
->           gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
->      &      +0.5d0*(pizda(1,1)+pizda(2,2))
->           a_temp(1,1)=aggj(l,1)
->           a_temp(1,2)=aggj(l,2)
->           a_temp(2,1)=aggj(l,3)
->           a_temp(2,2)=aggj(l,4)
->           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
->           gcorr3_turn(l,j)=gcorr3_turn(l,j)
->      &      +0.5d0*(pizda(1,1)+pizda(2,2))
->           a_temp(1,1)=aggj1(l,1)
->           a_temp(1,2)=aggj1(l,2)
->           a_temp(2,1)=aggj1(l,3)
->           a_temp(2,2)=aggj1(l,4)
->           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
->           gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
->      &      +0.5d0*(pizda(1,1)+pizda(2,2))
->         enddo
->       else if (j.eq.i+3) then
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-2152,2172c2982,3119
-<             facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss)
-<             ggg(1)=facvdw*xj
-<             ggg(2)=facvdw*yj
-<             ggg(3)=facvdw*zj
-< 
-<             do k=1,3
-<               ghalf=0.5D0*ggg(k)
-<               gvdwpp(k,i)=gvdwpp(k,i)+ghalf
-<               gvdwpp(k,j)=gvdwpp(k,j)+ghalf
-<             enddo
-< *
-< * Loop over residues i+1 thru j-1.
-< *
-<             do k=i+1,j-1
-<               do l=1,3
-<                 gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
-<               enddo
-<             enddo
-<           endif
-<         enddo ! j
-<       enddo   ! i
----
-> C               Fourth-order contributions
-> C        
-> C                 (i+3)o----(i+4)
-> C                     /  |
-> C               (i+2)o   |
-> C                     \  |
-> C                 (i+1)o----i
-> C
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC   
-> cd        call checkint_turn4(i,a_temp,eello_turn4_num)
->         iti1=itortyp(itype(i+1))
->         iti2=itortyp(itype(i+2))
->         iti3=itortyp(itype(i+3))
->         call transpose2(EUg(1,1,i+1),e1t(1,1))
->         call transpose2(Eug(1,1,i+2),e2t(1,1))
->         call transpose2(Eug(1,1,i+3),e3t(1,1))
->         call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
->         call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
->         s1=scalar2(b1(1,iti2),auxvec(1))
->         call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
->         call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
->         s2=scalar2(b1(1,iti1),auxvec(1))
->         call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
->         call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
->         s3=0.5d0*(pizda(1,1)+pizda(2,2))
->         eello_turn4=eello_turn4-(s1+s2+s3)
->         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
->      &      'eturn4',i,j,-(s1+s2+s3)
-> cd        write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
-> cd     &    ' eello_turn4_num',8*eello_turn4_num
-> C Derivatives in gamma(i)
->         call transpose2(EUgder(1,1,i+1),e1tder(1,1))
->         call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
->         call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
->         s1=scalar2(b1(1,iti2),auxvec(1))
->         call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
->         s3=0.5d0*(pizda(1,1)+pizda(2,2))
->         gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
-> C Derivatives in gamma(i+1)
->         call transpose2(EUgder(1,1,i+2),e2tder(1,1))
->         call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1)) 
->         s2=scalar2(b1(1,iti1),auxvec(1))
->         call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
->         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
->         s3=0.5d0*(pizda(1,1)+pizda(2,2))
->         gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
-> C Derivatives in gamma(i+2)
->         call transpose2(EUgder(1,1,i+3),e3tder(1,1))
->         call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
->         s1=scalar2(b1(1,iti2),auxvec(1))
->         call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
->         call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1)) 
->         s2=scalar2(b1(1,iti1),auxvec(1))
->         call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
->         call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
->         s3=0.5d0*(pizda(1,1)+pizda(2,2))
->         gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
-> C Cartesian derivatives
-> C Derivatives of this turn contributions in DC(i+2)
->         if (j.lt.nres-1) then
->           do l=1,3
->             a_temp(1,1)=agg(l,1)
->             a_temp(1,2)=agg(l,2)
->             a_temp(2,1)=agg(l,3)
->             a_temp(2,2)=agg(l,4)
->             call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
->             call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
->             s1=scalar2(b1(1,iti2),auxvec(1))
->             call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
->             call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
->             s2=scalar2(b1(1,iti1),auxvec(1))
->             call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
->             call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
->             s3=0.5d0*(pizda(1,1)+pizda(2,2))
->             ggg(l)=-(s1+s2+s3)
->             gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
->           enddo
->         endif
-> C Remaining derivatives of this turn contribution
->         do l=1,3
->           a_temp(1,1)=aggi(l,1)
->           a_temp(1,2)=aggi(l,2)
->           a_temp(2,1)=aggi(l,3)
->           a_temp(2,2)=aggi(l,4)
->           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
->           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
->           s1=scalar2(b1(1,iti2),auxvec(1))
->           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
->           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
->           s2=scalar2(b1(1,iti1),auxvec(1))
->           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
->           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
->           s3=0.5d0*(pizda(1,1)+pizda(2,2))
->           gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
->           a_temp(1,1)=aggi1(l,1)
->           a_temp(1,2)=aggi1(l,2)
->           a_temp(2,1)=aggi1(l,3)
->           a_temp(2,2)=aggi1(l,4)
->           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
->           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
->           s1=scalar2(b1(1,iti2),auxvec(1))
->           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
->           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
->           s2=scalar2(b1(1,iti1),auxvec(1))
->           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
->           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
->           s3=0.5d0*(pizda(1,1)+pizda(2,2))
->           gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
->           a_temp(1,1)=aggj(l,1)
->           a_temp(1,2)=aggj(l,2)
->           a_temp(2,1)=aggj(l,3)
->           a_temp(2,2)=aggj(l,4)
->           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
->           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
->           s1=scalar2(b1(1,iti2),auxvec(1))
->           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
->           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
->           s2=scalar2(b1(1,iti1),auxvec(1))
->           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
->           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
->           s3=0.5d0*(pizda(1,1)+pizda(2,2))
->           gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
->           a_temp(1,1)=aggj1(l,1)
->           a_temp(1,2)=aggj1(l,2)
->           a_temp(2,1)=aggj1(l,3)
->           a_temp(2,2)=aggj1(l,4)
->           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
->           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
->           s1=scalar2(b1(1,iti2),auxvec(1))
->           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
->           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
->           s2=scalar2(b1(1,iti1),auxvec(1))
->           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
->           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
->           s3=0.5d0*(pizda(1,1)+pizda(2,2))
->           gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
->         enddo
->       endif          
-2175,2176c3122,3160
-< C-----------------------------------------------------------------------
-<       subroutine evdwpp_short(evdw1)
----
-> C-----------------------------------------------------------------------------
->       subroutine vecpr(u,v,w)
->       implicit real*8(a-h,o-z)
->       dimension u(3),v(3),w(3)
->       w(1)=u(2)*v(3)-u(3)*v(2)
->       w(2)=-u(1)*v(3)+u(3)*v(1)
->       w(3)=u(1)*v(2)-u(2)*v(1)
->       return
->       end
-> C-----------------------------------------------------------------------------
->       subroutine unormderiv(u,ugrad,unorm,ungrad)
-> C This subroutine computes the derivatives of a normalized vector u, given
-> C the derivatives computed without normalization conditions, ugrad. Returns
-> C ungrad.
->       implicit none
->       double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
->       double precision vec(3)
->       double precision scalar
->       integer i,j
-> c      write (2,*) 'ugrad',ugrad
-> c      write (2,*) 'u',u
->       do i=1,3
->         vec(i)=scalar(ugrad(1,i),u(1))
->       enddo
-> c      write (2,*) 'vec',vec
->       do i=1,3
->         do j=1,3
->           ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
->         enddo
->       enddo
-> c      write (2,*) 'ungrad',ungrad
->       return
->       end
-> C-----------------------------------------------------------------------------
->       subroutine escp_soft_sphere(evdw2,evdw2_14)
-> C
-> C This subroutine calculates the excluded-volume interaction energy between
-> C peptide-group centers and side chains and its gradient in virtual-bond and
-> C side-chain vectors.
-2178,2179d3161
-< C Compute Evdwpp
-< C 
-2182,2183d3163
-<       include 'COMMON.CONTROL'
-<       include 'COMMON.IOUNITS'
-2190,2192d3169
-<       include 'COMMON.CONTACTS'
-<       include 'COMMON.TORSION'
-<       include 'COMMON.VECTORS'
-2194,2291c3171,3172
-<       dimension ggg(3)
-< c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-< #ifdef MOMENT
-<       double precision scal_el /1.0d0/
-< #else
-<       double precision scal_el /0.5d0/
-< #endif
-<       evdw1=0.0D0
-<       do i=iatel_s,iatel_e
-<         dxi=dc(1,i)
-<         dyi=dc(2,i)
-<         dzi=dc(3,i)
-<         dx_normi=dc_norm(1,i)
-<         dy_normi=dc_norm(2,i)
-<         dz_normi=dc_norm(3,i)
-<         xmedi=c(1,i)+0.5d0*dxi
-<         ymedi=c(2,i)+0.5d0*dyi
-<         zmedi=c(3,i)+0.5d0*dzi
-<         num_conti=0
-< c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
-<         do j=ielstart(i),ielend(i)
-<           ind=ind+1
-<           iteli=itel(i)
-<           itelj=itel(j)
-<           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
-<           aaa=app(iteli,itelj)
-<           bbb=bpp(iteli,itelj)
-<           dxj=dc(1,j)
-<           dyj=dc(2,j)
-<           dzj=dc(3,j)
-<           dx_normj=dc_norm(1,j)
-<           dy_normj=dc_norm(2,j)
-<           dz_normj=dc_norm(3,j)
-<           xj=c(1,j)+0.5D0*dxj-xmedi
-<           yj=c(2,j)+0.5D0*dyj-ymedi
-<           zj=c(3,j)+0.5D0*dzj-zmedi
-<           rij=xj*xj+yj*yj+zj*zj
-<           rrmij=1.0D0/rij
-<           rij=dsqrt(rij)
-<           sss=sscale(rij/rpp(iteli,itelj))
-<           if (sss.gt.0.0d0) then
-<             rmij=1.0D0/rij
-<             r3ij=rrmij*rmij
-<             r6ij=r3ij*r3ij  
-<             ev1=aaa*r6ij*r6ij
-< c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
-<             if (j.eq.i+2) ev1=scal_el*ev1
-<             ev2=bbb*r6ij
-<             evdwij=ev1+ev2
-<             if (energy_dec) then 
-<               write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
-<               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
-<             endif
-<             evdw1=evdw1+evdwij*sss
-< C
-< C Calculate contributions to the Cartesian gradient.
-< C
-<             facvdw=-6*rrmij*(ev1+evdwij)*sss
-<             ggg(1)=facvdw*xj
-<             ggg(2)=facvdw*yj
-<             ggg(3)=facvdw*zj
-< 
-<             do k=1,3
-<               ghalf=0.5D0*ggg(k)
-<               gvdwpp(k,i)=gvdwpp(k,i)+ghalf
-<               gvdwpp(k,j)=gvdwpp(k,j)+ghalf
-<             enddo
-< *
-< * Loop over residues i+1 thru j-1.
-< *
-<             do k=i+1,j-1
-<               do l=1,3
-<                 gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
-<               enddo
-<             enddo
-<           endif
-<         enddo ! j
-<       enddo   ! i
-<       return
-<       end
-< C-----------------------------------------------------------------------------
-<       subroutine escp_long(evdw2,evdw2_14)
-< C
-< C This subroutine calculates the excluded-volume interaction energy between
-< C peptide-group centers and side chains and its gradient in virtual-bond and
-< C side-chain vectors.
-< C
-<       implicit real*8 (a-h,o-z)
-<       include 'DIMENSIONS'
-<       include 'COMMON.GEO'
-<       include 'COMMON.VAR'
-<       include 'COMMON.LOCAL'
-<       include 'COMMON.CHAIN'
-<       include 'COMMON.DERIV'
-<       include 'COMMON.INTERACT'
-<       include 'COMMON.FFIELD'
-<       include 'COMMON.IOUNITS'
-<       include 'COMMON.CONTROL'
----
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CONTROL'
-2294a3176
->       r0_scp=4.5d0
-2315,2332c3197,3207
-<           rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-< 
-<           sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
-< 
-<           if (sss.lt.1.0d0) then
-< 
-<             fac=rrij**expon2
-<             e1=fac*fac*aad(itypj,iteli)
-<             e2=fac*bad(itypj,iteli)
-<             if (iabs(j-i) .le. 2) then
-<               e1=scal14*e1
-<               e2=scal14*e2
-<               evdw2_14=evdw2_14+(e1+e2)*(1.0d0-sss)
-<             endif
-<             evdwij=e1+e2
-<             evdw2=evdw2+evdwij*(1.0d0-sss)
-<             if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
-<      &          'evdw2',i,j,evdwij
----
->           rij=xj*xj+yj*yj+zj*zj
->           r0ij=r0_scp
->           r0ijsq=r0ij*r0ij
->           if (rij.lt.r0ijsq) then
->             evdwij=0.25d0*(rij-r0ijsq)**2
->             fac=rij-r0ijsq
->           else
->             evdwij=0.0d0
->             fac=0.0d0
->           endif 
->           evdw2=evdw2+evdwij
-2336,2341c3211,3215
-<             fac=-(evdwij+e1)*rrij*(1.0d0-sss)
-<             ggg(1)=xj*fac
-<             ggg(2)=yj*fac
-<             ggg(3)=zj*fac
-<             if (j.lt.i) then
-< cd            write (iout,*) 'j<i'
----
->           ggg(1)=xj*fac
->           ggg(2)=yj*fac
->           ggg(3)=zj*fac
->           if (j.lt.i) then
-> cd          write (iout,*) 'j<i'
-2343c3217
-< c             do k=1,3
----
-> c           do k=1,3
-2345,2353c3219,3221
-< c             enddo
-<             else
-< cd            write (iout,*) 'j>i'
-<               do k=1,3
-<                 ggg(k)=-ggg(k)
-< C Uncomment following line for SC-p interactions
-< c               gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-<               enddo
-<             endif
----
-> c           enddo
->           else
-> cd          write (iout,*) 'j>i'
-2355c3223,3225
-<               gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
----
->               ggg(k)=-ggg(k)
-> C Uncomment following line for SC-p interactions
-> c             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-2357,2358c3227,3232
-<             kstart=min0(i+1,j)
-<             kend=max0(i-1,j-1)
----
->           endif
->           do k=1,3
->             gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
->           enddo
->           kstart=min0(i+1,j)
->           kend=max0(i-1,j-1)
-2361,2364c3235,3237
-<             do k=kstart,kend
-<               do l=1,3
-<                 gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-<               enddo
----
->           do k=kstart,kend
->             do l=1,3
->               gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-2366,2368c3239
-< 
-<           endif
-< 
----
->           enddo
-2373,2387d3243
-<       do i=1,nct
-<         do j=1,3
-<           gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
-<           gradx_scp(j,i)=expon*gradx_scp(j,i)
-<         enddo
-<       enddo
-< C******************************************************************************
-< C
-< C                              N O T E !!!
-< C
-< C To save time the factor EXPON has been extracted from ALL components
-< C of GVDWC and GRADX. Remember to multiply them by this factor before further 
-< C use!
-< C
-< C******************************************************************************
-2391c3247
-<       subroutine escp_short(evdw2,evdw2_14)
----
->       subroutine escp(evdw2,evdw2_14)
-2432,2448c3288,3299
-< 
-<           sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
-< 
-<           if (sss.gt.0.0d0) then
-< 
-<             fac=rrij**expon2
-<             e1=fac*fac*aad(itypj,iteli)
-<             e2=fac*bad(itypj,iteli)
-<             if (iabs(j-i) .le. 2) then
-<               e1=scal14*e1
-<               e2=scal14*e2
-<               evdw2_14=evdw2_14+(e1+e2)*sss
-<             endif
-<             evdwij=e1+e2
-<             evdw2=evdw2+evdwij*sss
-<             if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
-<      &          'evdw2',i,j,evdwij
----
->           fac=rrij**expon2
->           e1=fac*fac*aad(itypj,iteli)
->           e2=fac*bad(itypj,iteli)
->           if (iabs(j-i) .le. 2) then
->             e1=scal14*e1
->             e2=scal14*e2
->             evdw2_14=evdw2_14+e1+e2
->           endif
->           evdwij=e1+e2
->           evdw2=evdw2+evdwij
->           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
->      &        'evdw2',i,j,evdwij
-2452,2457c3303,3308
-<             fac=-(evdwij+e1)*rrij*sss
-<             ggg(1)=xj*fac
-<             ggg(2)=yj*fac
-<             ggg(3)=zj*fac
-<             if (j.lt.i) then
-< cd            write (iout,*) 'j<i'
----
->           fac=-(evdwij+e1)*rrij
->           ggg(1)=xj*fac
->           ggg(2)=yj*fac
->           ggg(3)=zj*fac
->           if (j.lt.i) then
-> cd          write (iout,*) 'j<i'
-2459c3310
-< c             do k=1,3
----
-> c           do k=1,3
-2461,2469c3312,3314
-< c             enddo
-<             else
-< cd            write (iout,*) 'j>i'
-<               do k=1,3
-<                 ggg(k)=-ggg(k)
-< C Uncomment following line for SC-p interactions
-< c               gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-<               enddo
-<             endif
----
-> c           enddo
->           else
-> cd          write (iout,*) 'j>i'
-2471c3316,3318
-<               gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
----
->               ggg(k)=-ggg(k)
-> C Uncomment following line for SC-p interactions
-> c             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-2473,2474c3320,3325
-<             kstart=min0(i+1,j)
-<             kend=max0(i-1,j-1)
----
->           endif
->           do k=1,3
->             gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
->           enddo
->           kstart=min0(i+1,j)
->           kend=max0(i-1,j-1)
-2477,2480c3328,3330
-<             do k=kstart,kend
-<               do l=1,3
-<                 gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-<               enddo
----
->           do k=kstart,kend
->             do l=1,3
->               gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-2482,2484c3332
-< 
-<           endif
-< 
----
->           enddo
-2505a3354,7899
-> C--------------------------------------------------------------------------
->       subroutine edis(ehpb)
-> C 
-> C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
-> C
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.SBRIDGE'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.VAR'
->       include 'COMMON.INTERACT'
->       dimension ggg(3)
->       ehpb=0.0D0
-> cd    print *,'edis: nhpb=',nhpb,' fbr=',fbr
-> cd    print *,'link_start=',link_start,' link_end=',link_end
->       if (link_end.eq.0) return
->       do i=link_start,link_end
-> C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
-> C CA-CA distance used in regularization of structure.
->         ii=ihpb(i)
->         jj=jhpb(i)
-> C iii and jjj point to the residues for which the distance is assigned.
->         if (ii.gt.nres) then
->           iii=ii-nres
->           jjj=jj-nres 
->         else
->           iii=ii
->           jjj=jj
->         endif
-> C 24/11/03 AL: SS bridges handled separately because of introducing a specific
-> C    distance and angle dependent SS bond potential.
->         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
->           call ssbond_ene(iii,jjj,eij)
->           ehpb=ehpb+2*eij
->         else
-> C Calculate the distance between the two points and its difference from the
-> C target distance.
->         dd=dist(ii,jj)
->         rdis=dd-dhpb(i)
-> C Get the force constant corresponding to this distance.
->         waga=forcon(i)
-> C Calculate the contribution to energy.
->         ehpb=ehpb+waga*rdis*rdis
-> C
-> C Evaluate gradient.
-> C
->         fac=waga*rdis/dd
-> cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
-> cd   &   ' waga=',waga,' fac=',fac
->         do j=1,3
->           ggg(j)=fac*(c(j,jj)-c(j,ii))
->         enddo
-> cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
-> C If this is a SC-SC distance, we need to calculate the contributions to the
-> C Cartesian gradient in the SC vectors (ghpbx).
->         if (iii.lt.ii) then
->           do j=1,3
->             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
->             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
->           enddo
->         endif
->         do j=iii,jjj-1
->           do k=1,3
->             ghpbc(k,j)=ghpbc(k,j)+ggg(k)
->           enddo
->         enddo
->         endif
->       enddo
->       ehpb=0.5D0*ehpb
->       return
->       end
-> C--------------------------------------------------------------------------
->       subroutine ssbond_ene(i,j,eij)
-> C 
-> C Calculate the distance and angle dependent SS-bond potential energy
-> C using a free-energy function derived based on RHF/6-31G** ab initio
-> C calculations of diethyl disulfide.
-> C
-> C A. Liwo and U. Kozlowska, 11/24/03
-> C
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.SBRIDGE'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.LOCAL'
->       include 'COMMON.INTERACT'
->       include 'COMMON.VAR'
->       include 'COMMON.IOUNITS'
->       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
->       itypi=itype(i)
->       xi=c(1,nres+i)
->       yi=c(2,nres+i)
->       zi=c(3,nres+i)
->       dxi=dc_norm(1,nres+i)
->       dyi=dc_norm(2,nres+i)
->       dzi=dc_norm(3,nres+i)
->       dsci_inv=dsc_inv(itypi)
->       itypj=itype(j)
->       dscj_inv=dsc_inv(itypj)
->       xj=c(1,nres+j)-xi
->       yj=c(2,nres+j)-yi
->       zj=c(3,nres+j)-zi
->       dxj=dc_norm(1,nres+j)
->       dyj=dc_norm(2,nres+j)
->       dzj=dc_norm(3,nres+j)
->       rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
->       rij=dsqrt(rrij)
->       erij(1)=xj*rij
->       erij(2)=yj*rij
->       erij(3)=zj*rij
->       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
->       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
->       om12=dxi*dxj+dyi*dyj+dzi*dzj
->       do k=1,3
->         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
->         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
->       enddo
->       rij=1.0d0/rij
->       deltad=rij-d0cm
->       deltat1=1.0d0-om1
->       deltat2=1.0d0+om2
->       deltat12=om2-om1+2.0d0
->       cosphi=om12-om1*om2
->       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
->      &  +akct*deltad*deltat12
->      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
-> c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
-> c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
-> c     &  " deltat12",deltat12," eij",eij 
->       ed=2*akcm*deltad+akct*deltat12
->       pom1=akct*deltad
->       pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
->       eom1=-2*akth*deltat1-pom1-om2*pom2
->       eom2= 2*akth*deltat2+pom1-om1*pom2
->       eom12=pom2
->       do k=1,3
->         gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
->       enddo
->       do k=1,3
->         ghpbx(k,i)=ghpbx(k,i)-gg(k)
->      &            +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
->         ghpbx(k,j)=ghpbx(k,j)+gg(k)
->      &            +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
->       enddo
-> C
-> C Calculate the components of the gradient in DC and X
-> C
->       do k=i,j-1
->         do l=1,3
->           ghpbc(l,k)=ghpbc(l,k)+gg(l)
->         enddo
->       enddo
->       return
->       end
-> C--------------------------------------------------------------------------
->       subroutine ebond(estr)
-> c
-> c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
-> c
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.LOCAL'
->       include 'COMMON.GEO'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.VAR'
->       include 'COMMON.CHAIN'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.NAMES'
->       include 'COMMON.FFIELD'
->       include 'COMMON.CONTROL'
->       include 'COMMON.SETUP'
->       double precision u(3),ud(3)
->       estr=0.0d0
->       do i=ibondp_start,ibondp_end
->         diff = vbld(i)-vbldp0
-> c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
->         estr=estr+diff*diff
->         do j=1,3
->           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
->         enddo
-> c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
->       enddo
->       estr=0.5d0*AKP*estr
-> c
-> c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
-> c
->       do i=ibond_start,ibond_end
->         iti=itype(i)
->         if (iti.ne.10) then
->           nbi=nbondterm(iti)
->           if (nbi.eq.1) then
->             diff=vbld(i+nres)-vbldsc0(1,iti)
-> c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-> c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
->             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
->             do j=1,3
->               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
->             enddo
->           else
->             do j=1,nbi
->               diff=vbld(i+nres)-vbldsc0(j,iti) 
->               ud(j)=aksc(j,iti)*diff
->               u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
->             enddo
->             uprod=u(1)
->             do j=2,nbi
->               uprod=uprod*u(j)
->             enddo
->             usum=0.0d0
->             usumsqder=0.0d0
->             do j=1,nbi
->               uprod1=1.0d0
->               uprod2=1.0d0
->               do k=1,nbi
->                 if (k.ne.j) then
->                   uprod1=uprod1*u(k)
->                   uprod2=uprod2*u(k)*u(k)
->                 endif
->               enddo
->               usum=usum+uprod1
->               usumsqder=usumsqder+ud(j)*uprod2   
->             enddo
->             estr=estr+uprod/usum
->             do j=1,3
->              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
->             enddo
->           endif
->         endif
->       enddo
->       return
->       end 
-> #ifdef CRYST_THETA
-> C--------------------------------------------------------------------------
->       subroutine ebend(etheta)
-> C
-> C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
-> C angles gamma and its derivatives in consecutive thetas and gammas.
-> C
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.LOCAL'
->       include 'COMMON.GEO'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.VAR'
->       include 'COMMON.CHAIN'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.NAMES'
->       include 'COMMON.FFIELD'
->       include 'COMMON.CONTROL'
->       common /calcthet/ term1,term2,termm,diffak,ratak,
->      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
->      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
->       double precision y(2),z(2)
->       delta=0.02d0*pi
-> c      time11=dexp(-2*time)
-> c      time12=1.0d0
->       etheta=0.0D0
-> c     write (*,'(a,i2)') 'EBEND ICG=',icg
->       do i=ithet_start,ithet_end
-> C Zero the energy function and its derivative at 0 or pi.
->         call splinthet(theta(i),0.5d0*delta,ss,ssd)
->         it=itype(i-1)
->         if (i.gt.3) then
-> #ifdef OSF
->        phii=phi(i)
->           if (phii.ne.phii) phii=150.0
-> #else
->           phii=phi(i)
-> #endif
->           y(1)=dcos(phii)
->           y(2)=dsin(phii)
->         else 
->           y(1)=0.0D0
->           y(2)=0.0D0
->         endif
->         if (i.lt.nres) then
-> #ifdef OSF
->        phii1=phi(i+1)
->           if (phii1.ne.phii1) phii1=150.0
->           phii1=pinorm(phii1)
->           z(1)=cos(phii1)
-> #else
->           phii1=phi(i+1)
->           z(1)=dcos(phii1)
-> #endif
->           z(2)=dsin(phii1)
->         else
->           z(1)=0.0D0
->           z(2)=0.0D0
->         endif  
-> C Calculate the "mean" value of theta from the part of the distribution
-> C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
-> C In following comments this theta will be referred to as t_c.
->         thet_pred_mean=0.0d0
->         do k=1,2
->           athetk=athet(k,it)
->           bthetk=bthet(k,it)
->           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
->         enddo
->         dthett=thet_pred_mean*ssd
->         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
-> C Derivatives of the "mean" values in gamma1 and gamma2.
->         dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
->         dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
->         if (theta(i).gt.pi-delta) then
->           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
->      &         E_tc0)
->           call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
->           call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
->           call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
->      &        E_theta)
->           call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
->      &        E_tc)
->         else if (theta(i).lt.delta) then
->           call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
->           call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
->           call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
->      &        E_theta)
->           call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
->           call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
->      &        E_tc)
->         else
->           call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
->      &        E_theta,E_tc)
->         endif
->         etheta=etheta+ethetai
->         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
->      &      'ebend',i,ethetai
->         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
->         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
->         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
->       enddo
-> C Ufff.... We've done all this!!! 
->       return
->       end
-> C---------------------------------------------------------------------------
->       subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
->      &     E_tc)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.LOCAL'
->       include 'COMMON.IOUNITS'
->       common /calcthet/ term1,term2,termm,diffak,ratak,
->      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
->      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
-> C Calculate the contributions to both Gaussian lobes.
-> C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
-> C The "polynomial part" of the "standard deviation" of this part of 
-> C the distribution.
->         sig=polthet(3,it)
->         do j=2,0,-1
->           sig=sig*thet_pred_mean+polthet(j,it)
->         enddo
-> C Derivative of the "interior part" of the "standard deviation of the" 
-> C gamma-dependent Gaussian lobe in t_c.
->         sigtc=3*polthet(3,it)
->         do j=2,1,-1
->           sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
->         enddo
->         sigtc=sig*sigtc
-> C Set the parameters of both Gaussian lobes of the distribution.
-> C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
->         fac=sig*sig+sigc0(it)
->         sigcsq=fac+fac
->         sigc=1.0D0/sigcsq
-> C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
->         sigsqtc=-4.0D0*sigcsq*sigtc
-> c       print *,i,sig,sigtc,sigsqtc
-> C Following variable (sigtc) is d[sigma(t_c)]/dt_c
->         sigtc=-sigtc/(fac*fac)
-> C Following variable is sigma(t_c)**(-2)
->         sigcsq=sigcsq*sigcsq
->         sig0i=sig0(it)
->         sig0inv=1.0D0/sig0i**2
->         delthec=thetai-thet_pred_mean
->         delthe0=thetai-theta0i
->         term1=-0.5D0*sigcsq*delthec*delthec
->         term2=-0.5D0*sig0inv*delthe0*delthe0
-> C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
-> C NaNs in taking the logarithm. We extract the largest exponent which is added
-> C to the energy (this being the log of the distribution) at the end of energy
-> C term evaluation for this virtual-bond angle.
->         if (term1.gt.term2) then
->           termm=term1
->           term2=dexp(term2-termm)
->           term1=1.0d0
->         else
->           termm=term2
->           term1=dexp(term1-termm)
->           term2=1.0d0
->         endif
-> C The ratio between the gamma-independent and gamma-dependent lobes of
-> C the distribution is a Gaussian function of thet_pred_mean too.
->         diffak=gthet(2,it)-thet_pred_mean
->         ratak=diffak/gthet(3,it)**2
->         ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
-> C Let's differentiate it in thet_pred_mean NOW.
->         aktc=ak*ratak
-> C Now put together the distribution terms to make complete distribution.
->         termexp=term1+ak*term2
->         termpre=sigc+ak*sig0i
-> C Contribution of the bending energy from this theta is just the -log of
-> C the sum of the contributions from the two lobes and the pre-exponential
-> C factor. Simple enough, isn't it?
->         ethetai=(-dlog(termexp)-termm+dlog(termpre))
-> C NOW the derivatives!!!
-> C 6/6/97 Take into account the deformation.
->         E_theta=(delthec*sigcsq*term1
->      &       +ak*delthe0*sig0inv*term2)/termexp
->         E_tc=((sigtc+aktc*sig0i)/termpre
->      &      -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
->      &       aktc*term2)/termexp)
->       return
->       end
-> c-----------------------------------------------------------------------------
->       subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.LOCAL'
->       include 'COMMON.IOUNITS'
->       common /calcthet/ term1,term2,termm,diffak,ratak,
->      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
->      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
->       delthec=thetai-thet_pred_mean
->       delthe0=thetai-theta0i
-> C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
->       t3 = thetai-thet_pred_mean
->       t6 = t3**2
->       t9 = term1
->       t12 = t3*sigcsq
->       t14 = t12+t6*sigsqtc
->       t16 = 1.0d0
->       t21 = thetai-theta0i
->       t23 = t21**2
->       t26 = term2
->       t27 = t21*t26
->       t32 = termexp
->       t40 = t32**2
->       E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
->      & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
->      & *(-t12*t9-ak*sig0inv*t27)
->       return
->       end
-> #else
-> C--------------------------------------------------------------------------
->       subroutine ebend(etheta)
-> C
-> C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
-> C angles gamma and its derivatives in consecutive thetas and gammas.
-> C ab initio-derived potentials from 
-> c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
-> C
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.LOCAL'
->       include 'COMMON.GEO'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.VAR'
->       include 'COMMON.CHAIN'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.NAMES'
->       include 'COMMON.FFIELD'
->       include 'COMMON.CONTROL'
->       double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
->      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
->      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
->      & sinph1ph2(maxdouble,maxdouble)
->       logical lprn /.false./, lprn1 /.false./
->       etheta=0.0D0
->       do i=ithet_start,ithet_end
->         dethetai=0.0d0
->         dephii=0.0d0
->         dephii1=0.0d0
->         theti2=0.5d0*theta(i)
->         ityp2=ithetyp(itype(i-1))
->         do k=1,nntheterm
->           coskt(k)=dcos(k*theti2)
->           sinkt(k)=dsin(k*theti2)
->         enddo
->         if (i.gt.3) then
-> #ifdef OSF
->           phii=phi(i)
->           if (phii.ne.phii) phii=150.0
-> #else
->           phii=phi(i)
-> #endif
->           ityp1=ithetyp(itype(i-2))
->           do k=1,nsingle
->             cosph1(k)=dcos(k*phii)
->             sinph1(k)=dsin(k*phii)
->           enddo
->         else
->           phii=0.0d0
->           ityp1=nthetyp+1
->           do k=1,nsingle
->             cosph1(k)=0.0d0
->             sinph1(k)=0.0d0
->           enddo 
->         endif
->         if (i.lt.nres) then
-> #ifdef OSF
->           phii1=phi(i+1)
->           if (phii1.ne.phii1) phii1=150.0
->           phii1=pinorm(phii1)
-> #else
->           phii1=phi(i+1)
-> #endif
->           ityp3=ithetyp(itype(i))
->           do k=1,nsingle
->             cosph2(k)=dcos(k*phii1)
->             sinph2(k)=dsin(k*phii1)
->           enddo
->         else
->           phii1=0.0d0
->           ityp3=nthetyp+1
->           do k=1,nsingle
->             cosph2(k)=0.0d0
->             sinph2(k)=0.0d0
->           enddo
->         endif  
->         ethetai=aa0thet(ityp1,ityp2,ityp3)
->         do k=1,ndouble
->           do l=1,k-1
->             ccl=cosph1(l)*cosph2(k-l)
->             ssl=sinph1(l)*sinph2(k-l)
->             scl=sinph1(l)*cosph2(k-l)
->             csl=cosph1(l)*sinph2(k-l)
->             cosph1ph2(l,k)=ccl-ssl
->             cosph1ph2(k,l)=ccl+ssl
->             sinph1ph2(l,k)=scl+csl
->             sinph1ph2(k,l)=scl-csl
->           enddo
->         enddo
->         if (lprn) then
->         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
->      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
->         write (iout,*) "coskt and sinkt"
->         do k=1,nntheterm
->           write (iout,*) k,coskt(k),sinkt(k)
->         enddo
->         endif
->         do k=1,ntheterm
->           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
->           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
->      &      *coskt(k)
->           if (lprn)
->      &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
->      &     " ethetai",ethetai
->         enddo
->         if (lprn) then
->         write (iout,*) "cosph and sinph"
->         do k=1,nsingle
->           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
->         enddo
->         write (iout,*) "cosph1ph2 and sinph2ph2"
->         do k=2,ndouble
->           do l=1,k-1
->             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
->      &         sinph1ph2(l,k),sinph1ph2(k,l) 
->           enddo
->         enddo
->         write(iout,*) "ethetai",ethetai
->         endif
->         do m=1,ntheterm2
->           do k=1,nsingle
->             aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
->      &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
->      &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
->      &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
->             ethetai=ethetai+sinkt(m)*aux
->             dethetai=dethetai+0.5d0*m*aux*coskt(m)
->             dephii=dephii+k*sinkt(m)*(
->      &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
->      &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
->             dephii1=dephii1+k*sinkt(m)*(
->      &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
->      &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
->             if (lprn)
->      &      write (iout,*) "m",m," k",k," bbthet",
->      &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
->      &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
->      &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
->      &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
->           enddo
->         enddo
->         if (lprn)
->      &  write(iout,*) "ethetai",ethetai
->         do m=1,ntheterm3
->           do k=2,ndouble
->             do l=1,k-1
->               aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
->      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
->      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
->      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
->               ethetai=ethetai+sinkt(m)*aux
->               dethetai=dethetai+0.5d0*m*coskt(m)*aux
->               dephii=dephii+l*sinkt(m)*(
->      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
->      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
->      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
->      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
->               dephii1=dephii1+(k-l)*sinkt(m)*(
->      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
->      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
->      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
->      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
->               if (lprn) then
->               write (iout,*) "m",m," k",k," l",l," ffthet",
->      &            ffthet(l,k,m,ityp1,ityp2,ityp3),
->      &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
->      &            ggthet(l,k,m,ityp1,ityp2,ityp3),
->      &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
->               write (iout,*) cosph1ph2(l,k)*sinkt(m),
->      &            cosph1ph2(k,l)*sinkt(m),
->      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
->               endif
->             enddo
->           enddo
->         enddo
-> 10      continue
->         if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
->      &   i,theta(i)*rad2deg,phii*rad2deg,
->      &   phii1*rad2deg,ethetai
->         etheta=etheta+ethetai
->         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
->         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
->         gloc(nphi+i-2,icg)=wang*dethetai
->       enddo
->       return
->       end
-> #endif
-> #ifdef CRYST_SC
-> c-----------------------------------------------------------------------------
->       subroutine esc(escloc)
-> C Calculate the local energy of a side chain and its derivatives in the
-> C corresponding virtual-bond valence angles THETA and the spherical angles 
-> C ALPHA and OMEGA.
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.VAR'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.CHAIN'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.NAMES'
->       include 'COMMON.FFIELD'
->       include 'COMMON.CONTROL'
->       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
->      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
->       common /sccalc/ time11,time12,time112,theti,it,nlobit
->       delta=0.02d0*pi
->       escloc=0.0D0
-> c     write (iout,'(a)') 'ESC'
->       do i=loc_start,loc_end
->         it=itype(i)
->         if (it.eq.10) goto 1
->         nlobit=nlob(it)
-> c       print *,'i=',i,' it=',it,' nlobit=',nlobit
-> c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
->         theti=theta(i+1)-pipol
->         x(1)=dtan(theti)
->         x(2)=alph(i)
->         x(3)=omeg(i)
-> 
->         if (x(2).gt.pi-delta) then
->           xtemp(1)=x(1)
->           xtemp(2)=pi-delta
->           xtemp(3)=x(3)
->           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
->           xtemp(2)=pi
->           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
->           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
->      &        escloci,dersc(2))
->           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
->      &        ddersc0(1),dersc(1))
->           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
->      &        ddersc0(3),dersc(3))
->           xtemp(2)=pi-delta
->           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
->           xtemp(2)=pi
->           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
->           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
->      &            dersc0(2),esclocbi,dersc02)
->           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
->      &            dersc12,dersc01)
->           call splinthet(x(2),0.5d0*delta,ss,ssd)
->           dersc0(1)=dersc01
->           dersc0(2)=dersc02
->           dersc0(3)=0.0d0
->           do k=1,3
->             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
->           enddo
->           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
-> c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-> c    &             esclocbi,ss,ssd
->           escloci=ss*escloci+(1.0d0-ss)*esclocbi
-> c         escloci=esclocbi
-> c         write (iout,*) escloci
->         else if (x(2).lt.delta) then
->           xtemp(1)=x(1)
->           xtemp(2)=delta
->           xtemp(3)=x(3)
->           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
->           xtemp(2)=0.0d0
->           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
->           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
->      &        escloci,dersc(2))
->           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
->      &        ddersc0(1),dersc(1))
->           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
->      &        ddersc0(3),dersc(3))
->           xtemp(2)=delta
->           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
->           xtemp(2)=0.0d0
->           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
->           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
->      &            dersc0(2),esclocbi,dersc02)
->           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
->      &            dersc12,dersc01)
->           dersc0(1)=dersc01
->           dersc0(2)=dersc02
->           dersc0(3)=0.0d0
->           call splinthet(x(2),0.5d0*delta,ss,ssd)
->           do k=1,3
->             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
->           enddo
->           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
-> c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-> c    &             esclocbi,ss,ssd
->           escloci=ss*escloci+(1.0d0-ss)*esclocbi
-> c         write (iout,*) escloci
->         else
->           call enesc(x,escloci,dersc,ddummy,.false.)
->         endif
-> 
->         escloc=escloc+escloci
->         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
->      &     'escloc',i,escloci
-> c       write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
-> 
->         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
->      &   wscloc*dersc(1)
->         gloc(ialph(i,1),icg)=wscloc*dersc(2)
->         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
->     1   continue
->       enddo
->       return
->       end
-> C---------------------------------------------------------------------------
->       subroutine enesc(x,escloci,dersc,ddersc,mixed)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.IOUNITS'
->       common /sccalc/ time11,time12,time112,theti,it,nlobit
->       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
->       double precision contr(maxlob,-1:1)
->       logical mixed
-> c       write (iout,*) 'it=',it,' nlobit=',nlobit
->         escloc_i=0.0D0
->         do j=1,3
->           dersc(j)=0.0D0
->           if (mixed) ddersc(j)=0.0d0
->         enddo
->         x3=x(3)
-> 
-> C Because of periodicity of the dependence of the SC energy in omega we have
-> C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
-> C To avoid underflows, first compute & store the exponents.
-> 
->         do iii=-1,1
-> 
->           x(3)=x3+iii*dwapi
->  
->           do j=1,nlobit
->             do k=1,3
->               z(k)=x(k)-censc(k,j,it)
->             enddo
->             do k=1,3
->               Axk=0.0D0
->               do l=1,3
->                 Axk=Axk+gaussc(l,k,j,it)*z(l)
->               enddo
->               Ax(k,j,iii)=Axk
->             enddo 
->             expfac=0.0D0 
->             do k=1,3
->               expfac=expfac+Ax(k,j,iii)*z(k)
->             enddo
->             contr(j,iii)=expfac
->           enddo ! j
-> 
->         enddo ! iii
-> 
->         x(3)=x3
-> C As in the case of ebend, we want to avoid underflows in exponentiation and
-> C subsequent NaNs and INFs in energy calculation.
-> C Find the largest exponent
->         emin=contr(1,-1)
->         do iii=-1,1
->           do j=1,nlobit
->             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
->           enddo 
->         enddo
->         emin=0.5D0*emin
-> cd      print *,'it=',it,' emin=',emin
-> 
-> C Compute the contribution to SC energy and derivatives
->         do iii=-1,1
-> 
->           do j=1,nlobit
-> #ifdef OSF
->             adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
->             if(adexp.ne.adexp) adexp=1.0
->             expfac=dexp(adexp)
-> #else
->             expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
-> #endif
-> cd          print *,'j=',j,' expfac=',expfac
->             escloc_i=escloc_i+expfac
->             do k=1,3
->               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
->             enddo
->             if (mixed) then
->               do k=1,3,2
->                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
->      &            +gaussc(k,2,j,it))*expfac
->               enddo
->             endif
->           enddo
-> 
->         enddo ! iii
-> 
->         dersc(1)=dersc(1)/cos(theti)**2
->         ddersc(1)=ddersc(1)/cos(theti)**2
->         ddersc(3)=ddersc(3)
-> 
->         escloci=-(dlog(escloc_i)-emin)
->         do j=1,3
->           dersc(j)=dersc(j)/escloc_i
->         enddo
->         if (mixed) then
->           do j=1,3,2
->             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
->           enddo
->         endif
->       return
->       end
-> C------------------------------------------------------------------------------
->       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.IOUNITS'
->       common /sccalc/ time11,time12,time112,theti,it,nlobit
->       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
->       double precision contr(maxlob)
->       logical mixed
-> 
->       escloc_i=0.0D0
-> 
->       do j=1,3
->         dersc(j)=0.0D0
->       enddo
-> 
->       do j=1,nlobit
->         do k=1,2
->           z(k)=x(k)-censc(k,j,it)
->         enddo
->         z(3)=dwapi
->         do k=1,3
->           Axk=0.0D0
->           do l=1,3
->             Axk=Axk+gaussc(l,k,j,it)*z(l)
->           enddo
->           Ax(k,j)=Axk
->         enddo 
->         expfac=0.0D0 
->         do k=1,3
->           expfac=expfac+Ax(k,j)*z(k)
->         enddo
->         contr(j)=expfac
->       enddo ! j
-> 
-> C As in the case of ebend, we want to avoid underflows in exponentiation and
-> C subsequent NaNs and INFs in energy calculation.
-> C Find the largest exponent
->       emin=contr(1)
->       do j=1,nlobit
->         if (emin.gt.contr(j)) emin=contr(j)
->       enddo 
->       emin=0.5D0*emin
->  
-> C Compute the contribution to SC energy and derivatives
-> 
->       dersc12=0.0d0
->       do j=1,nlobit
->         expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
->         escloc_i=escloc_i+expfac
->         do k=1,2
->           dersc(k)=dersc(k)+Ax(k,j)*expfac
->         enddo
->         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
->      &            +gaussc(1,2,j,it))*expfac
->         dersc(3)=0.0d0
->       enddo
-> 
->       dersc(1)=dersc(1)/cos(theti)**2
->       dersc12=dersc12/cos(theti)**2
->       escloci=-(dlog(escloc_i)-emin)
->       do j=1,2
->         dersc(j)=dersc(j)/escloc_i
->       enddo
->       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
->       return
->       end
-> #else
-> c----------------------------------------------------------------------------------
->       subroutine esc(escloc)
-> C Calculate the local energy of a side chain and its derivatives in the
-> C corresponding virtual-bond valence angles THETA and the spherical angles 
-> C ALPHA and OMEGA derived from AM1 all-atom calculations.
-> C added by Urszula Kozlowska. 07/11/2007
-> C
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.VAR'
->       include 'COMMON.SCROT'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.CHAIN'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.NAMES'
->       include 'COMMON.FFIELD'
->       include 'COMMON.CONTROL'
->       include 'COMMON.VECTORS'
->       double precision x_prime(3),y_prime(3),z_prime(3)
->      &    , sumene,dsc_i,dp2_i,x(65),
->      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
->      &    de_dxx,de_dyy,de_dzz,de_dt
->       double precision s1_t,s1_6_t,s2_t,s2_6_t
->       double precision 
->      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
->      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
->      & dt_dCi(3),dt_dCi1(3)
->       common /sccalc/ time11,time12,time112,theti,it,nlobit
->       delta=0.02d0*pi
->       escloc=0.0D0
->       do i=loc_start,loc_end
->         costtab(i+1) =dcos(theta(i+1))
->         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
->         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
->         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
->         cosfac2=0.5d0/(1.0d0+costtab(i+1))
->         cosfac=dsqrt(cosfac2)
->         sinfac2=0.5d0/(1.0d0-costtab(i+1))
->         sinfac=dsqrt(sinfac2)
->         it=itype(i)
->         if (it.eq.10) goto 1
-> c
-> C  Compute the axes of tghe local cartesian coordinates system; store in
-> c   x_prime, y_prime and z_prime 
-> c
->         do j=1,3
->           x_prime(j) = 0.00
->           y_prime(j) = 0.00
->           z_prime(j) = 0.00
->         enddo
-> C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
-> C     &   dc_norm(3,i+nres)
->         do j = 1,3
->           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
->           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
->         enddo
->         do j = 1,3
->           z_prime(j) = -uz(j,i-1)
->         enddo     
-> c       write (2,*) "i",i
-> c       write (2,*) "x_prime",(x_prime(j),j=1,3)
-> c       write (2,*) "y_prime",(y_prime(j),j=1,3)
-> c       write (2,*) "z_prime",(z_prime(j),j=1,3)
-> c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
-> c      & " xy",scalar(x_prime(1),y_prime(1)),
-> c      & " xz",scalar(x_prime(1),z_prime(1)),
-> c      & " yy",scalar(y_prime(1),y_prime(1)),
-> c      & " yz",scalar(y_prime(1),z_prime(1)),
-> c      & " zz",scalar(z_prime(1),z_prime(1))
-> c
-> C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
-> C to local coordinate system. Store in xx, yy, zz.
-> c
->         xx=0.0d0
->         yy=0.0d0
->         zz=0.0d0
->         do j = 1,3
->           xx = xx + x_prime(j)*dc_norm(j,i+nres)
->           yy = yy + y_prime(j)*dc_norm(j,i+nres)
->           zz = zz + z_prime(j)*dc_norm(j,i+nres)
->         enddo
-> 
->         xxtab(i)=xx
->         yytab(i)=yy
->         zztab(i)=zz
-> C
-> C Compute the energy of the ith side cbain
-> C
-> c        write (2,*) "xx",xx," yy",yy," zz",zz
->         it=itype(i)
->         do j = 1,65
->           x(j) = sc_parmin(j,it) 
->         enddo
-> #ifdef CHECK_COORD
-> Cc diagnostics - remove later
->         xx1 = dcos(alph(2))
->         yy1 = dsin(alph(2))*dcos(omeg(2))
->         zz1 = -dsin(alph(2))*dsin(omeg(2))
->         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
->      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
->      &    xx1,yy1,zz1
-> C,"  --- ", xx_w,yy_w,zz_w
-> c end diagnostics
-> #endif
->         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
->      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
->      &   + x(10)*yy*zz
->         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
->      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
->      & + x(20)*yy*zz
->         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
->      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
->      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
->      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
->      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
->      &  +x(40)*xx*yy*zz
->         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
->      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
->      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
->      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
->      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
->      &  +x(60)*xx*yy*zz
->         dsc_i   = 0.743d0+x(61)
->         dp2_i   = 1.9d0+x(62)
->         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
->      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
->         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
->      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
->         s1=(1+x(63))/(0.1d0 + dscp1)
->         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
->         s2=(1+x(65))/(0.1d0 + dscp2)
->         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
->         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
->      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
-> c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
-> c     &   sumene4,
-> c     &   dscp1,dscp2,sumene
-> c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
->         escloc = escloc + sumene
-> c        write (2,*) "i",i," escloc",sumene,escloc
-> #ifdef DEBUG
-> C
-> C This section to check the numerical derivatives of the energy of ith side
-> C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
-> C #define DEBUG in the code to turn it on.
-> C
->         write (2,*) "sumene               =",sumene
->         aincr=1.0d-7
->         xxsave=xx
->         xx=xx+aincr
->         write (2,*) xx,yy,zz
->         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
->         de_dxx_num=(sumenep-sumene)/aincr
->         xx=xxsave
->         write (2,*) "xx+ sumene from enesc=",sumenep
->         yysave=yy
->         yy=yy+aincr
->         write (2,*) xx,yy,zz
->         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
->         de_dyy_num=(sumenep-sumene)/aincr
->         yy=yysave
->         write (2,*) "yy+ sumene from enesc=",sumenep
->         zzsave=zz
->         zz=zz+aincr
->         write (2,*) xx,yy,zz
->         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
->         de_dzz_num=(sumenep-sumene)/aincr
->         zz=zzsave
->         write (2,*) "zz+ sumene from enesc=",sumenep
->         costsave=cost2tab(i+1)
->         sintsave=sint2tab(i+1)
->         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
->         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
->         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
->         de_dt_num=(sumenep-sumene)/aincr
->         write (2,*) " t+ sumene from enesc=",sumenep
->         cost2tab(i+1)=costsave
->         sint2tab(i+1)=sintsave
-> C End of diagnostics section.
-> #endif
-> C        
-> C Compute the gradient of esc
-> C
->         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
->         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
->         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
->         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
->         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
->         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
->         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
->         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
->         pom1=(sumene3*sint2tab(i+1)+sumene1)
->      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
->         pom2=(sumene4*cost2tab(i+1)+sumene2)
->      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
->         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
->         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
->      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
->      &  +x(40)*yy*zz
->         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
->         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
->      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
->      &  +x(60)*yy*zz
->         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
->      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
->      &        +(pom1+pom2)*pom_dx
-> #ifdef DEBUG
->         write(2,*), "de_dxx = ", de_dxx,de_dxx_num
-> #endif
-> C
->         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
->         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
->      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
->      &  +x(40)*xx*zz
->         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
->         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
->      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
->      &  +x(59)*zz**2 +x(60)*xx*zz
->         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
->      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
->      &        +(pom1-pom2)*pom_dy
-> #ifdef DEBUG
->         write(2,*), "de_dyy = ", de_dyy,de_dyy_num
-> #endif
-> C
->         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
->      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx 
->      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6) 
->      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6) 
->      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2   
->      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy  
->      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
->      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
-> #ifdef DEBUG
->         write(2,*), "de_dzz = ", de_dzz,de_dzz_num
-> #endif
-> C
->         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6) 
->      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
->      &  +pom1*pom_dt1+pom2*pom_dt2
-> #ifdef DEBUG
->         write(2,*), "de_dt = ", de_dt,de_dt_num
-> #endif
-> c 
-> C
->        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
->        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
->        cosfac2xx=cosfac2*xx
->        sinfac2yy=sinfac2*yy
->        do k = 1,3
->          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
->      &      vbld_inv(i+1)
->          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
->      &      vbld_inv(i)
->          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
->          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
-> c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
-> c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
-> c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
-> c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
->          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
->          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
->          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
->          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
->          dZZ_Ci1(k)=0.0d0
->          dZZ_Ci(k)=0.0d0
->          do j=1,3
->            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
->            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
->          enddo
->           
->          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
->          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
->          dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
-> c
->          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
->          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
->        enddo
-> 
->        do k=1,3
->          dXX_Ctab(k,i)=dXX_Ci(k)
->          dXX_C1tab(k,i)=dXX_Ci1(k)
->          dYY_Ctab(k,i)=dYY_Ci(k)
->          dYY_C1tab(k,i)=dYY_Ci1(k)
->          dZZ_Ctab(k,i)=dZZ_Ci(k)
->          dZZ_C1tab(k,i)=dZZ_Ci1(k)
->          dXX_XYZtab(k,i)=dXX_XYZ(k)
->          dYY_XYZtab(k,i)=dYY_XYZ(k)
->          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
->        enddo
-> 
->        do k = 1,3
-> c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
-> c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
-> c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
-> c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
-> c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
-> c     &    dt_dci(k)
-> c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
-> c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k) 
->          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
->      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
->          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
->      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
->          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
->      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
->        enddo
-> c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
-> c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)  
-> 
-> C to check gradient call subroutine check_grad
-> 
->     1 continue
->       enddo
->       return
->       end
-> c------------------------------------------------------------------------------
->       double precision function enesc(x,xx,yy,zz,cost2,sint2)
->       implicit none
->       double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
->      & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
->       sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
->      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
->      &   + x(10)*yy*zz
->       sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
->      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
->      & + x(20)*yy*zz
->       sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
->      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
->      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
->      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
->      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
->      &  +x(40)*xx*yy*zz
->       sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
->      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
->      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
->      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
->      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
->      &  +x(60)*xx*yy*zz
->       dsc_i   = 0.743d0+x(61)
->       dp2_i   = 1.9d0+x(62)
->       dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
->      &          *(xx*cost2+yy*sint2))
->       dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
->      &          *(xx*cost2-yy*sint2))
->       s1=(1+x(63))/(0.1d0 + dscp1)
->       s1_6=(1+x(64))/(0.1d0 + dscp1**6)
->       s2=(1+x(65))/(0.1d0 + dscp2)
->       s2_6=(1+x(65))/(0.1d0 + dscp2**6)
->       sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
->      & + (sumene4*cost2 +sumene2)*(s2+s2_6)
->       enesc=sumene
->       return
->       end
-> #endif
-> c------------------------------------------------------------------------------
->       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
-> C
-> C This procedure calculates two-body contact function g(rij) and its derivative:
-> C
-> C           eps0ij                                     !       x < -1
-> C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
-> C            0                                         !       x > 1
-> C
-> C where x=(rij-r0ij)/delta
-> C
-> C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
-> C
->       implicit none
->       double precision rij,r0ij,eps0ij,fcont,fprimcont
->       double precision x,x2,x4,delta
-> c     delta=0.02D0*r0ij
-> c      delta=0.2D0*r0ij
->       x=(rij-r0ij)/delta
->       if (x.lt.-1.0D0) then
->         fcont=eps0ij
->         fprimcont=0.0D0
->       else if (x.le.1.0D0) then  
->         x2=x*x
->         x4=x2*x2
->         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
->         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
->       else
->         fcont=0.0D0
->         fprimcont=0.0D0
->       endif
->       return
->       end
-> c------------------------------------------------------------------------------
->       subroutine splinthet(theti,delta,ss,ssder)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       thetup=pi-delta
->       thetlow=delta
->       if (theti.gt.pipol) then
->         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
->       else
->         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
->         ssder=-ssder
->       endif
->       return
->       end
-> c------------------------------------------------------------------------------
->       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
->       implicit none
->       double precision x,x0,delta,f0,f1,fprim0,f,fprim
->       double precision ksi,ksi2,ksi3,a1,a2,a3
->       a1=fprim0*delta/(f1-f0)
->       a2=3.0d0-2.0d0*a1
->       a3=a1-2.0d0
->       ksi=(x-x0)/delta
->       ksi2=ksi*ksi
->       ksi3=ksi2*ksi  
->       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
->       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
->       return
->       end
-> c------------------------------------------------------------------------------
->       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
->       implicit none
->       double precision x,x0,delta,f0x,f1x,fprim0x,fx
->       double precision ksi,ksi2,ksi3,a1,a2,a3
->       ksi=(x-x0)/delta  
->       ksi2=ksi*ksi
->       ksi3=ksi2*ksi
->       a1=fprim0x*delta
->       a2=3*(f1x-f0x)-2*fprim0x*delta
->       a3=fprim0x*delta-2*(f1x-f0x)
->       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
->       return
->       end
-> C-----------------------------------------------------------------------------
-> #ifdef CRYST_TOR
-> C-----------------------------------------------------------------------------
->       subroutine etor(etors,edihcnstr)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.TORSION'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.CHAIN'
->       include 'COMMON.NAMES'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.FFIELD'
->       include 'COMMON.TORCNSTR'
->       include 'COMMON.CONTROL'
->       logical lprn
-> C Set lprn=.true. for debugging
->       lprn=.false.
-> c      lprn=.true.
->       etors=0.0D0
->       do i=iphi_start,iphi_end
->       etors_ii=0.0D0
->      itori=itortyp(itype(i-2))
->      itori1=itortyp(itype(i-1))
->         phii=phi(i)
->         gloci=0.0D0
-> C Proline-Proline pair is a special case...
->         if (itori.eq.3 .and. itori1.eq.3) then
->           if (phii.gt.-dwapi3) then
->             cosphi=dcos(3*phii)
->             fac=1.0D0/(1.0D0-cosphi)
->             etorsi=v1(1,3,3)*fac
->             etorsi=etorsi+etorsi
->             etors=etors+etorsi-v1(1,3,3)
->             if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)      
->             gloci=gloci-3*fac*etorsi*dsin(3*phii)
->           endif
->           do j=1,3
->             v1ij=v1(j+1,itori,itori1)
->             v2ij=v2(j+1,itori,itori1)
->             cosphi=dcos(j*phii)
->             sinphi=dsin(j*phii)
->             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
->             if (energy_dec) etors_ii=etors_ii+
->      &                              v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
->             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
->           enddo
->         else 
->           do j=1,nterm_old
->             v1ij=v1(j,itori,itori1)
->             v2ij=v2(j,itori,itori1)
->             cosphi=dcos(j*phii)
->             sinphi=dsin(j*phii)
->             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
->             if (energy_dec) etors_ii=etors_ii+
->      &                  v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
->             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
->           enddo
->         endif
->         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
->              'etor',i,etors_ii
->         if (lprn)
->      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
->      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
->      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
->         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
-> c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
->       enddo
-> ! 6/20/98 - dihedral angle constraints
->       edihcnstr=0.0d0
->       do i=1,ndih_constr
->         itori=idih_constr(i)
->         phii=phi(itori)
->         difi=phii-phi0(i)
->         if (difi.gt.drange(i)) then
->           difi=difi-drange(i)
->           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
->           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
->         else if (difi.lt.-drange(i)) then
->           difi=difi+drange(i)
->           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
->           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
->         endif
-> !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
-> !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
->       enddo
-> !      write (iout,*) 'edihcnstr',edihcnstr
->       return
->       end
-> c------------------------------------------------------------------------------
->       subroutine etor_d(etors_d)
->       etors_d=0.0d0
->       return
->       end
-> c----------------------------------------------------------------------------
-> #else
->       subroutine etor(etors,edihcnstr)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.TORSION'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.CHAIN'
->       include 'COMMON.NAMES'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.FFIELD'
->       include 'COMMON.TORCNSTR'
->       include 'COMMON.CONTROL'
->       logical lprn
-> C Set lprn=.true. for debugging
->       lprn=.false.
-> c     lprn=.true.
->       etors=0.0D0
->       do i=iphi_start,iphi_end
->       etors_ii=0.0D0
->         itori=itortyp(itype(i-2))
->         itori1=itortyp(itype(i-1))
->         phii=phi(i)
->         gloci=0.0D0
-> C Regular cosine and sine terms
->         do j=1,nterm(itori,itori1)
->           v1ij=v1(j,itori,itori1)
->           v2ij=v2(j,itori,itori1)
->           cosphi=dcos(j*phii)
->           sinphi=dsin(j*phii)
->           etors=etors+v1ij*cosphi+v2ij*sinphi
->           if (energy_dec) etors_ii=etors_ii+
->      &                v1ij*cosphi+v2ij*sinphi
->           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
->         enddo
-> C Lorentz terms
-> C                         v1
-> C  E = SUM ----------------------------------- - v1
-> C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
-> C
->         cosphi=dcos(0.5d0*phii)
->         sinphi=dsin(0.5d0*phii)
->         do j=1,nlor(itori,itori1)
->           vl1ij=vlor1(j,itori,itori1)
->           vl2ij=vlor2(j,itori,itori1)
->           vl3ij=vlor3(j,itori,itori1)
->           pom=vl2ij*cosphi+vl3ij*sinphi
->           pom1=1.0d0/(pom*pom+1.0d0)
->           etors=etors+vl1ij*pom1
->           if (energy_dec) etors_ii=etors_ii+
->      &                vl1ij*pom1
->           pom=-pom*pom1*pom1
->           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
->         enddo
-> C Subtract the constant term
->         etors=etors-v0(itori,itori1)
->           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
->      &         'etor',i,etors_ii-v0(itori,itori1)
->         if (lprn)
->      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
->      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
->      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
->         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
-> c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
->       enddo
-> ! 6/20/98 - dihedral angle constraints
->       edihcnstr=0.0d0
-> c      do i=1,ndih_constr
->       do i=idihconstr_start,idihconstr_end
->         itori=idih_constr(i)
->         phii=phi(itori)
->         difi=pinorm(phii-phi0(i))
->         if (difi.gt.drange(i)) then
->           difi=difi-drange(i)
->           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
->           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
->         else if (difi.lt.-drange(i)) then
->           difi=difi+drange(i)
->           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
->           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
->         else
->           difi=0.0
->         endif
-> cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
-> cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
-> cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
->       enddo
-> cd       write (iout,*) 'edihcnstr',edihcnstr
->       return
->       end
-> c----------------------------------------------------------------------------
->       subroutine etor_d(etors_d)
-> C 6/23/01 Compute double torsional energy
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.TORSION'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.CHAIN'
->       include 'COMMON.NAMES'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.FFIELD'
->       include 'COMMON.TORCNSTR'
->       logical lprn
-> C Set lprn=.true. for debugging
->       lprn=.false.
-> c     lprn=.true.
->       etors_d=0.0D0
->       do i=iphid_start,iphid_end
->         itori=itortyp(itype(i-2))
->         itori1=itortyp(itype(i-1))
->         itori2=itortyp(itype(i))
->         phii=phi(i)
->         phii1=phi(i+1)
->         gloci1=0.0D0
->         gloci2=0.0D0
-> C Regular cosine and sine terms
->         do j=1,ntermd_1(itori,itori1,itori2)
->           v1cij=v1c(1,j,itori,itori1,itori2)
->           v1sij=v1s(1,j,itori,itori1,itori2)
->           v2cij=v1c(2,j,itori,itori1,itori2)
->           v2sij=v1s(2,j,itori,itori1,itori2)
->           cosphi1=dcos(j*phii)
->           sinphi1=dsin(j*phii)
->           cosphi2=dcos(j*phii1)
->           sinphi2=dsin(j*phii1)
->           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
->      &     v2cij*cosphi2+v2sij*sinphi2
->           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
->           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
->         enddo
->         do k=2,ntermd_2(itori,itori1,itori2)
->           do l=1,k-1
->             v1cdij = v2c(k,l,itori,itori1,itori2)
->             v2cdij = v2c(l,k,itori,itori1,itori2)
->             v1sdij = v2s(k,l,itori,itori1,itori2)
->             v2sdij = v2s(l,k,itori,itori1,itori2)
->             cosphi1p2=dcos(l*phii+(k-l)*phii1)
->             cosphi1m2=dcos(l*phii-(k-l)*phii1)
->             sinphi1p2=dsin(l*phii+(k-l)*phii1)
->             sinphi1m2=dsin(l*phii-(k-l)*phii1)
->             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
->      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
->             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
->      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
->             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
->      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2) 
->           enddo
->         enddo
->         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
->         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
->       enddo
->       return
->       end
-> #endif
-> c------------------------------------------------------------------------------
->       subroutine eback_sc_corr(esccor)
-> c 7/21/2007 Correlations between the backbone-local and side-chain-local
-> c        conformational states; temporarily implemented as differences
-> c        between UNRES torsional potentials (dependent on three types of
-> c        residues) and the torsional potentials dependent on all 20 types
-> c        of residues computed from AM1  energy surfaces of terminally-blocked
-> c        amino-acid residues.
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       include 'COMMON.LOCAL'
->       include 'COMMON.TORSION'
->       include 'COMMON.SCCOR'
->       include 'COMMON.INTERACT'
->       include 'COMMON.DERIV'
->       include 'COMMON.CHAIN'
->       include 'COMMON.NAMES'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.FFIELD'
->       include 'COMMON.CONTROL'
->       logical lprn
-> C Set lprn=.true. for debugging
->       lprn=.false.
-> c      lprn=.true.
-> c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
->       esccor=0.0D0
->       do i=iphi_start,iphi_end
->         esccor_ii=0.0D0
->         itori=itype(i-2)
->         itori1=itype(i-1)
->         phii=phi(i)
->         gloci=0.0D0
->         do j=1,nterm_sccor
->           v1ij=v1sccor(j,itori,itori1)
->           v2ij=v2sccor(j,itori,itori1)
->           cosphi=dcos(j*phii)
->           sinphi=dsin(j*phii)
->           esccor=esccor+v1ij*cosphi+v2ij*sinphi
->           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
->         enddo
->         if (lprn)
->      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
->      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
->      &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
->         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
->       enddo
->       return
->       end
-> c----------------------------------------------------------------------------
->       subroutine multibody(ecorr)
-> C This subroutine calculates multi-body contributions to energy following
-> C the idea of Skolnick et al. If side chains I and J make a contact and
-> C at the same time side chains I+1 and J+1 make a contact, an extra 
-> C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       double precision gx(3),gx1(3)
->       logical lprn
-> 
-> C Set lprn=.true. for debugging
->       lprn=.false.
-> 
->       if (lprn) then
->         write (iout,'(a)') 'Contact function values:'
->         do i=nnt,nct-2
->           write (iout,'(i2,20(1x,i2,f10.5))') 
->      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
->         enddo
->       endif
->       ecorr=0.0D0
->       do i=nnt,nct
->         do j=1,3
->           gradcorr(j,i)=0.0D0
->           gradxorr(j,i)=0.0D0
->         enddo
->       enddo
->       do i=nnt,nct-2
-> 
->         DO ISHIFT = 3,4
-> 
->         i1=i+ishift
->         num_conti=num_cont(i)
->         num_conti1=num_cont(i1)
->         do jj=1,num_conti
->           j=jcont(jj,i)
->           do kk=1,num_conti1
->             j1=jcont(kk,i1)
->             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
-> cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-> cd   &                   ' ishift=',ishift
-> C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously. 
-> C The system gains extra energy.
->               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
->             endif   ! j1==j+-ishift
->           enddo     ! kk  
->         enddo       ! jj
-> 
->         ENDDO ! ISHIFT
-> 
->       enddo         ! i
->       return
->       end
-> c------------------------------------------------------------------------------
->       double precision function esccorr(i,j,k,l,jj,kk)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       double precision gx(3),gx1(3)
->       logical lprn
->       lprn=.false.
->       eij=facont(jj,i)
->       ekl=facont(kk,k)
-> cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
-> C Calculate the multi-body contribution to energy.
-> C Calculate multi-body contributions to the gradient.
-> cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
-> cd   & k,l,(gacont(m,kk,k),m=1,3)
->       do m=1,3
->         gx(m) =ekl*gacont(m,jj,i)
->         gx1(m)=eij*gacont(m,kk,k)
->         gradxorr(m,i)=gradxorr(m,i)-gx(m)
->         gradxorr(m,j)=gradxorr(m,j)+gx(m)
->         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
->         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
->       enddo
->       do m=i,j-1
->         do ll=1,3
->           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
->         enddo
->       enddo
->       do m=k,l-1
->         do ll=1,3
->           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
->         enddo
->       enddo 
->       esccorr=-eij*ekl
->       return
->       end
-> c------------------------------------------------------------------------------
-> #ifdef MPI
->       subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS' 
->       integer dimen1,dimen2,atom,indx
->       double precision buffer(dimen1,dimen2)
->       double precision zapas 
->       common /contacts_hb/ zapas(3,maxconts,maxres,8),
->      &   facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
->      &         ees0m(maxconts,maxres),d_cont(maxconts,maxres),
->      &         num_cont_hb(maxres),jcont_hb(maxconts,maxres)
->       num_kont=num_cont_hb(atom)
->       do i=1,num_kont
->         do k=1,8
->           do j=1,3
->             buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
->           enddo ! j
->         enddo ! k
->         buffer(i,indx+25)=facont_hb(i,atom)
->         buffer(i,indx+26)=ees0p(i,atom)
->         buffer(i,indx+27)=ees0m(i,atom)
->         buffer(i,indx+28)=d_cont(i,atom)
->         buffer(i,indx+29)=dfloat(jcont_hb(i,atom))
->       enddo ! i
->       buffer(1,indx+30)=dfloat(num_kont)
->       return
->       end
-> c------------------------------------------------------------------------------
->       subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS' 
->       integer dimen1,dimen2,atom,indx
->       double precision buffer(dimen1,dimen2)
->       double precision zapas 
->       common /contacts_hb/ zapas(3,maxconts,maxres,8),
->      &   facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
->      &         ees0m(maxconts,maxres),d_cont(maxconts,maxres),
->      &         num_cont_hb(maxres),jcont_hb(maxconts,maxres)
->       num_kont=buffer(1,indx+30)
->       num_kont_old=num_cont_hb(atom)
->       num_cont_hb(atom)=num_kont+num_kont_old
->       do i=1,num_kont
->         ii=i+num_kont_old
->         do k=1,8    
->           do j=1,3
->             zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
->           enddo ! j 
->         enddo ! k 
->         facont_hb(ii,atom)=buffer(i,indx+25)
->         ees0p(ii,atom)=buffer(i,indx+26)
->         ees0m(ii,atom)=buffer(i,indx+27)
->         d_cont(i,atom)=buffer(i,indx+28)
->         jcont_hb(ii,atom)=buffer(i,indx+29)
->       enddo ! i
->       return
->       end
-> c------------------------------------------------------------------------------
-> #endif
->       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
-> C This subroutine calculates multi-body contributions to hydrogen-bonding 
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
-> #ifdef MPI
->       include "mpif.h"
->       parameter (max_cont=maxconts)
->       parameter (max_dim=2*(8*3+6))
->       parameter (msglen1=max_cont*max_dim)
->       parameter (msglen2=2*msglen1)
->       integer source,CorrelType,CorrelID,Error
->       double precision buffer(max_cont,max_dim)
->       integer status(MPI_STATUS_SIZE)
-> #endif
->       include 'COMMON.SETUP'
->       include 'COMMON.FFIELD'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.CONTROL'
->       double precision gx(3),gx1(3),time00
->       logical lprn,ldone
-> 
-> C Set lprn=.true. for debugging
->       lprn=.false.
-> #ifdef MPI
->       n_corr=0
->       n_corr1=0
->       if (nfgtasks.le.1) goto 30
->       if (lprn) then
->         write (iout,'(a)') 'Contact function values:'
->         do i=nnt,nct-2
->           write (iout,'(2i3,50(1x,i2,f5.2))') 
->      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
->      &    j=1,num_cont_hb(i))
->         enddo
->       endif
-> C Caution! Following code assumes that electrostatic interactions concerning
-> C a given atom are split among at most two processors!
->       CorrelType=477
->       CorrelID=fg_rank+1
->       ldone=.false.
->       do i=1,max_cont
->         do j=1,max_dim
->           buffer(i,j)=0.0D0
->         enddo
->       enddo
->       mm=mod(fg_rank,2)
-> c      write (*,*) 'MyRank',MyRank,' mm',mm
->       if (mm) 20,20,10 
->    10 continue
-> c      write (*,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
->       if (fg_rank.gt.0) then
-> C Send correlation contributions to the preceding processor
->         msglen=msglen1
->         nn=num_cont_hb(iatel_s)
->         call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
-> c        write (*,*) 'The BUFFER array:'
-> c        do i=1,nn
-> c          write (*,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,30)
-> c        enddo
->         if (ielstart(iatel_s).gt.iatel_s+ispp) then
->           msglen=msglen2
->           call pack_buffer(max_cont,max_dim,iatel_s+1,30,buffer)
-> C Clear the contacts of the atom passed to the neighboring processor
->         nn=num_cont_hb(iatel_s+1)
-> c        do i=1,nn
-> c          write (*,'(i2,9(3f8.3,2x))') i,(buffer(i,j+30),j=1,30)
-> c        enddo
->             num_cont_hb(iatel_s)=0
->         endif 
-> cd      write (iout,*) 'Processor ',fg_rank,MyRank,
-> cd   & ' is sending correlation contribution to processor',fg_rank-1,
-> cd   & ' msglen=',msglen
-> c        write (*,*) 'Processor ',fg_rank,MyRank,
-> c     & ' is sending correlation contribution to processor',fg_rank-1,
-> c     & ' msglen=',msglen,' CorrelType=',CorrelType
->         time00=MPI_Wtime()
->         call MPI_Send(buffer,msglen,MPI_DOUBLE_PRECISION,fg_rank-1,
->      &    CorrelType,FG_COMM,IERROR)
->         time_sendrecv=time_sendrecv+MPI_Wtime()-time00
-> cd      write (iout,*) 'Processor ',fg_rank,
-> cd   & ' has sent correlation contribution to processor',fg_rank-1,
-> cd   & ' msglen=',msglen,' CorrelID=',CorrelID
-> c        write (*,*) 'Processor ',fg_rank,
-> c     & ' has sent correlation contribution to processor',fg_rank-1,
-> c     & ' msglen=',msglen,' CorrelID=',CorrelID
-> c        msglen=msglen1
->       endif ! (fg_rank.gt.0)
->       if (ldone) goto 30
->       ldone=.true.
->    20 continue
-> c      write (*,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
->       if (fg_rank.lt.nfgtasks-1) then
-> C Receive correlation contributions from the next processor
->         msglen=msglen1
->         if (ielend(iatel_e).lt.nct-1) msglen=msglen2
-> cd      write (iout,*) 'Processor',fg_rank,
-> cd   & ' is receiving correlation contribution from processor',fg_rank+1,
-> cd   & ' msglen=',msglen,' CorrelType=',CorrelType
-> c        write (*,*) 'Processor',fg_rank,
-> c     &' is receiving correlation contribution from processor',fg_rank+1,
-> c     & ' msglen=',msglen,' CorrelType=',CorrelType
->         time00=MPI_Wtime()
->         nbytes=-1
->         do while (nbytes.le.0)
->           call MPI_Probe(fg_rank+1,CorrelType,FG_COMM,status,IERROR)
->           call MPI_Get_count(status,MPI_DOUBLE_PRECISION,nbytes,IERROR)
->         enddo
-> c        print *,'Processor',myrank,' msglen',msglen,' nbytes',nbytes
->         call MPI_Recv(buffer,nbytes,MPI_DOUBLE_PRECISION,
->      &    fg_rank+1,CorrelType,FG_COMM,status,IERROR)
->         time_sendrecv=time_sendrecv+MPI_Wtime()-time00
-> c        write (*,*) 'Processor',fg_rank,
-> c     &' has received correlation contribution from processor',fg_rank+1,
-> c     & ' msglen=',msglen,' nbytes=',nbytes
-> c        write (*,*) 'The received BUFFER array:'
-> c        do i=1,max_cont
-> c          write (*,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,60)
-> c        enddo
->         if (msglen.eq.msglen1) then
->           call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
->         else if (msglen.eq.msglen2)  then
->           call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer) 
->           call unpack_buffer(max_cont,max_dim,iatel_e+1,30,buffer) 
->         else
->           write (iout,*) 
->      & 'ERROR!!!! message length changed while processing correlations.'
->           write (*,*) 
->      & 'ERROR!!!! message length changed while processing correlations.'
->           call MPI_Abort(MPI_COMM_WORLD,Error,IERROR)
->         endif ! msglen.eq.msglen1
->       endif ! fg_rank.lt.nfgtasks-1
->       if (ldone) goto 30
->       ldone=.true.
->       goto 10
->    30 continue
-> #endif
->       if (lprn) then
->         write (iout,'(a)') 'Contact function values:'
->         do i=nnt,nct-2
->           write (iout,'(2i3,50(1x,i2,f5.2))') 
->      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
->      &    j=1,num_cont_hb(i))
->         enddo
->       endif
->       ecorr=0.0D0
-> C Remove the loop below after debugging !!!
->       do i=nnt,nct
->         do j=1,3
->           gradcorr(j,i)=0.0D0
->           gradxorr(j,i)=0.0D0
->         enddo
->       enddo
-> C Calculate the local-electrostatic correlation terms
->       do i=iatel_s,iatel_e+1
->         i1=i+1
->         num_conti=num_cont_hb(i)
->         num_conti1=num_cont_hb(i+1)
->         do jj=1,num_conti
->           j=jcont_hb(jj,i)
->           do kk=1,num_conti1
->             j1=jcont_hb(kk,i1)
-> c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-> c     &         ' jj=',jj,' kk=',kk
->             if (j1.eq.j+1 .or. j1.eq.j-1) then
-> C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously. 
-> C The system gains extra energy.
->               ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
->               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
->      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
->               n_corr=n_corr+1
->             else if (j1.eq.j) then
-> C Contacts I-J and I-(J+1) occur simultaneously. 
-> C The system loses extra energy.
-> c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0) 
->             endif
->           enddo ! kk
->           do kk=1,num_conti
->             j1=jcont_hb(kk,i)
-> c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-> c    &         ' jj=',jj,' kk=',kk
->             if (j1.eq.j+1) then
-> C Contacts I-J and (I+1)-J occur simultaneously. 
-> C The system loses extra energy.
-> c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
->             endif ! j1==j+1
->           enddo ! kk
->         enddo ! jj
->       enddo ! i
->       return
->       end
-> c------------------------------------------------------------------------------
->       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
->      &  n_corr1)
-> C This subroutine calculates multi-body contributions to hydrogen-bonding 
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
-> #ifdef MPI
->       include 'mpif.h'
->       parameter (max_cont=maxconts)
->       parameter (max_dim=2*(8*3+6))
-> c      parameter (msglen1=max_cont*max_dim*4)
->       parameter (msglen1=max_cont*max_dim/2)
->       parameter (msglen2=2*msglen1)
->       integer source,CorrelType,CorrelID,Error
->       double precision buffer(max_cont,max_dim)
->       integer status(MPI_STATUS_SIZE)
-> #endif
->       include 'COMMON.SETUP'
->       include 'COMMON.FFIELD'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.CONTROL'
->       double precision gx(3),gx1(3)
->       logical lprn,ldone
-> C Set lprn=.true. for debugging
->       lprn=.false.
->       eturn6=0.0d0
-> #ifdef MPI
->       n_corr=0
->       n_corr1=0
->       if (fgProcs.le.1) goto 30
->       if (lprn) then
->         write (iout,'(a)') 'Contact function values:'
->         do i=nnt,nct-2
->           write (iout,'(2i3,50(1x,i2,f5.2))') 
->      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
->      &    j=1,num_cont_hb(i))
->         enddo
->       endif
-> C Caution! Following code assumes that electrostatic interactions concerning
-> C a given atom are split among at most two processors!
->       CorrelType=477
->       CorrelID=MyID+1
->       ldone=.false.
->       do i=1,max_cont
->         do j=1,max_dim
->           buffer(i,j)=0.0D0
->         enddo
->       enddo
->       mm=mod(MyRank,2)
-> cd    write (iout,*) 'MyRank',MyRank,' mm',mm
->       if (mm) 20,20,10 
->    10 continue
-> cd    write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
->       if (MyRank.gt.0) then
-> C Send correlation contributions to the preceding processor
->         msglen=msglen1
->         nn=num_cont_hb(iatel_s)
->         call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
-> cd      write (iout,*) 'The BUFFER array:'
-> cd      do i=1,nn
-> cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,30)
-> cd      enddo
->         if (ielstart(iatel_s).gt.iatel_s+ispp) then
->           msglen=msglen2
->             call pack_buffer(max_cont,max_dim,iatel_s+1,30,buffer)
-> C Clear the contacts of the atom passed to the neighboring processor
->         nn=num_cont_hb(iatel_s+1)
-> cd      do i=1,nn
-> cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+30),j=1,30)
-> cd      enddo
->             num_cont_hb(iatel_s)=0
->         endif 
-> cd      write (*,*) 'Processor ',fg_rank,MyRank,
-> cd   & ' is sending correlation contribution to processor',fg_rank-1,
-> cd   & ' msglen=',msglen
-> cd      write (*,*) 'Processor ',MyID,MyRank,
-> cd   & ' is sending correlation contribution to processor',fg_rank-1,
-> cd   & ' msglen=',msglen,' CorrelType=',CorrelType
->         time00=MPI_Wtime()
->         call MPI_Send(buffer,msglen,MPI_DOUBLE_PRECISION,fg_rank-1,
->      &     CorrelType,FG_COMM,IERROR)
->         time_sendrecv=time_sendrecv+MPI_Wtime()-time00
-> cd      write (*,*) 'Processor ',fg_rank,MyRank,
-> cd   & ' has sent correlation contribution to processor',fg_rank-1,
-> cd   & ' msglen=',msglen,' CorrelID=',CorrelID
-> cd      write (*,*) 'Processor ',fg_rank,
-> cd   & ' has sent correlation contribution to processor',fg_rank-1,
-> cd   & ' msglen=',msglen,' CorrelID=',CorrelID
->         msglen=msglen1
->       endif ! (MyRank.gt.0)
->       if (ldone) goto 30
->       ldone=.true.
->    20 continue
-> cd    write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
->       if (fg_rank.lt.nfgtasks-1) then
-> C Receive correlation contributions from the next processor
->         msglen=msglen1
->         if (ielend(iatel_e).lt.nct-1) msglen=msglen2
-> cd      write (iout,*) 'Processor',fg_rank,
-> cd   & ' is receiving correlation contribution from processor',fg_rank+1,
-> cd   & ' msglen=',msglen,' CorrelType=',CorrelType
-> cd      write (*,*) 'Processor',fg_rank,
-> cd   & ' is receiving correlation contribution from processor',fg_rank+1,
-> cd   & ' msglen=',msglen,' CorrelType=',CorrelType
->         time00=MPI_Wtime()
->         nbytes=-1
->         do while (nbytes.le.0)
->           call MPI_Probe(fg_rank+1,CorrelType,FG_COMM,status,IERROR)
->           call MPI_Get_count(status,MPI_DOUBLE_PRECISION,nbytes,IERROR)
->         enddo
-> cd      print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
->         call MPI_Recv(buffer,nbytes,MPI_DOUBLE_PRECISION,
->      &    fg_rank+1,CorrelType,status,IERROR)
->         time_sendrecv=time_sendrecv+MPI_Wtime()-time00
-> cd      write (iout,*) 'Processor',fg_rank,
-> cd   & ' has received correlation contribution from processor',fg_rank+1,
-> cd   & ' msglen=',msglen,' nbytes=',nbytes
-> cd      write (iout,*) 'The received BUFFER array:'
-> cd      do i=1,max_cont
-> cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
-> cd      enddo
->         if (msglen.eq.msglen1) then
->           call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
->         else if (msglen.eq.msglen2)  then
->           call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer) 
->           call unpack_buffer(max_cont,max_dim,iatel_e+1,30,buffer) 
->         else
->           write (iout,*) 
->      & 'ERROR!!!! message length changed while processing correlations.'
->           write (*,*) 
->      & 'ERROR!!!! message length changed while processing correlations.'
->           call MPI_Abort(MPI_COMM_WORLD,Error,IERROR)
->         endif ! msglen.eq.msglen1
->       endif ! fg_rank.lt.nfgtasks-1
->       if (ldone) goto 30
->       ldone=.true.
->       goto 10
->    30 continue
-> #endif
->       if (lprn) then
->         write (iout,'(a)') 'Contact function values:'
->         do i=nnt,nct-2
->           write (iout,'(2i3,50(1x,i2,f5.2))') 
->      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
->      &    j=1,num_cont_hb(i))
->         enddo
->       endif
->       ecorr=0.0D0
->       ecorr5=0.0d0
->       ecorr6=0.0d0
-> C Remove the loop below after debugging !!!
->       do i=nnt,nct
->         do j=1,3
->           gradcorr(j,i)=0.0D0
->           gradxorr(j,i)=0.0D0
->         enddo
->       enddo
-> C Calculate the dipole-dipole interaction energies
->       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
->       do i=iatel_s,iatel_e+1
->         num_conti=num_cont_hb(i)
->         do jj=1,num_conti
->           j=jcont_hb(jj,i)
->           call dipole(i,j,jj)
->         enddo
->       enddo
->       endif
-> C Calculate the local-electrostatic correlation terms
->       do i=iatel_s,iatel_e+1
->         i1=i+1
->         num_conti=num_cont_hb(i)
->         num_conti1=num_cont_hb(i+1)
->         do jj=1,num_conti
->           j=jcont_hb(jj,i)
->           do kk=1,num_conti1
->             j1=jcont_hb(kk,i1)
-> c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-> c     &         ' jj=',jj,' kk=',kk
->             if (j1.eq.j+1 .or. j1.eq.j-1) then
-> C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously. 
-> C The system gains extra energy.
->               n_corr=n_corr+1
->               sqd1=dsqrt(d_cont(jj,i))
->               sqd2=dsqrt(d_cont(kk,i1))
->               sred_geom = sqd1*sqd2
->               IF (sred_geom.lt.cutoff_corr) THEN
->                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
->      &            ekont,fprimcont)
-> cd               write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-> cd     &         ' jj=',jj,' kk=',kk
->                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
->                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
->                 do l=1,3
->                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
->                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
->                 enddo
->                 n_corr1=n_corr1+1
-> cd               write (iout,*) 'sred_geom=',sred_geom,
-> cd     &          ' ekont=',ekont,' fprim=',fprimcont
->                 call calc_eello(i,j,i+1,j1,jj,kk)
->                 if (wcorr4.gt.0.0d0) 
->      &            ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
->                   if (energy_dec.and.wcorr4.gt.0.0d0) 
->      1                 write (iout,'(a6,2i5,0pf7.3)')
->      2                'ecorr4',i,j,eello4(i,j,i+1,j1,jj,kk)
->                 if (wcorr5.gt.0.0d0)
->      &            ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
->                   if (energy_dec.and.wcorr5.gt.0.0d0) 
->      1                 write (iout,'(a6,2i5,0pf7.3)')
->      2                'ecorr5',i,j,eello5(i,j,i+1,j1,jj,kk)
-> cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
-> cd                write(2,*)'ijkl',i,j,i+1,j1 
->                 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
->      &               .or. wturn6.eq.0.0d0))then
-> cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
->                   ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
->                   if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
->      1                'ecorr6',i,j,eello6(i,j,i+1,j1,jj,kk)
-> cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
-> cd     &            'ecorr6=',ecorr6
-> cd                write (iout,'(4e15.5)') sred_geom,
-> cd     &          dabs(eello4(i,j,i+1,j1,jj,kk)),
-> cd     &          dabs(eello5(i,j,i+1,j1,jj,kk)),
-> cd     &          dabs(eello6(i,j,i+1,j1,jj,kk))
->                 else if (wturn6.gt.0.0d0
->      &            .and. (j.eq.i+4 .and. j1.eq.i+3)) then
-> cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
->                   eturn6=eturn6+eello_turn6(i,jj,kk)
->                   if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
->      1                 'eturn6',i,j,eello_turn6(i,jj,kk)
-> cd                  write (2,*) 'multibody_eello:eturn6',eturn6
->                 endif
->               ENDIF
-> 1111          continue
->             else if (j1.eq.j) then
-> C Contacts I-J and I-(J+1) occur simultaneously. 
-> C The system loses extra energy.
-> c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0) 
->             endif
->           enddo ! kk
->           do kk=1,num_conti
->             j1=jcont_hb(kk,i)
-> c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-> c    &         ' jj=',jj,' kk=',kk
->             if (j1.eq.j+1) then
-> C Contacts I-J and (I+1)-J occur simultaneously. 
-> C The system loses extra energy.
-> c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
->             endif ! j1==j+1
->           enddo ! kk
->         enddo ! jj
->       enddo ! i
->       return
->       end
-> c------------------------------------------------------------------------------
->       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       double precision gx(3),gx1(3)
->       logical lprn
->       lprn=.false.
->       eij=facont_hb(jj,i)
->       ekl=facont_hb(kk,k)
->       ees0pij=ees0p(jj,i)
->       ees0pkl=ees0p(kk,k)
->       ees0mij=ees0m(jj,i)
->       ees0mkl=ees0m(kk,k)
->       ekont=eij*ekl
->       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
-> cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
-> C Following 4 lines for diagnostics.
-> cd    ees0pkl=0.0D0
-> cd    ees0pij=1.0D0
-> cd    ees0mkl=0.0D0
-> cd    ees0mij=1.0D0
-> c     write (iout,*)'Contacts have occurred for peptide groups',i,j,
-> c    &   ' and',k,l
-> c     write (iout,*)'Contacts have occurred for peptide groups',
-> c    &  i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
-> c    & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
-> C Calculate the multi-body contribution to energy.
->       ecorr=ecorr+ekont*ees
-> C Calculate multi-body contributions to the gradient.
->       do ll=1,3
->         ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
->         gradcorr(ll,i)=gradcorr(ll,i)+ghalf
->      &  -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
->      &  coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
->         gradcorr(ll,j)=gradcorr(ll,j)+ghalf
->      &  -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
->      &  coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
->         ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
->         gradcorr(ll,k)=gradcorr(ll,k)+ghalf
->      &  -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
->      &  coeffm*ees0mij*gacontm_hb1(ll,kk,k))
->         gradcorr(ll,l)=gradcorr(ll,l)+ghalf
->      &  -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
->      &  coeffm*ees0mij*gacontm_hb2(ll,kk,k))
->       enddo
->       do m=i+1,j-1
->         do ll=1,3
->           gradcorr(ll,m)=gradcorr(ll,m)+
->      &     ees*ekl*gacont_hbr(ll,jj,i)-
->      &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
->      &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
->         enddo
->       enddo
->       do m=k+1,l-1
->         do ll=1,3
->           gradcorr(ll,m)=gradcorr(ll,m)+
->      &     ees*eij*gacont_hbr(ll,kk,k)-
->      &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
->      &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
->         enddo
->       enddo 
->       ehbcorr=ekont*ees
->       return
->       end
-> C---------------------------------------------------------------------------
->       subroutine dipole(i,j,jj)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.FFIELD'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
->      &  auxmat(2,2)
->       iti1 = itortyp(itype(i+1))
->       if (j.lt.nres-1) then
->         itj1 = itortyp(itype(j+1))
->       else
->         itj1=ntortyp+1
->       endif
->       do iii=1,2
->         dipi(iii,1)=Ub2(iii,i)
->         dipderi(iii)=Ub2der(iii,i)
->         dipi(iii,2)=b1(iii,iti1)
->         dipj(iii,1)=Ub2(iii,j)
->         dipderj(iii)=Ub2der(iii,j)
->         dipj(iii,2)=b1(iii,itj1)
->       enddo
->       kkk=0
->       do iii=1,2
->         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1)) 
->         do jjj=1,2
->           kkk=kkk+1
->           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
->         enddo
->       enddo
->       do kkk=1,5
->         do lll=1,3
->           mmm=0
->           do iii=1,2
->             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
->      &        auxvec(1))
->             do jjj=1,2
->               mmm=mmm+1
->               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
->             enddo
->           enddo
->         enddo
->       enddo
->       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
->       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
->       do iii=1,2
->         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
->       enddo
->       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
->       do iii=1,2
->         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
->       enddo
->       return
->       end
-> C---------------------------------------------------------------------------
->       subroutine calc_eello(i,j,k,l,jj,kk)
-> C 
-> C This subroutine computes matrices and vectors needed to calculate 
-> C the fourth-, fifth-, and sixth-order local-electrostatic terms.
-> C
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       include 'COMMON.FFIELD'
->       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
->      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
->       logical lprn
->       common /kutas/ lprn
-> cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
-> cd     & ' jj=',jj,' kk=',kk
-> cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
->       do iii=1,2
->         do jjj=1,2
->           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
->           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
->         enddo
->       enddo
->       call transpose2(aa1(1,1),aa1t(1,1))
->       call transpose2(aa2(1,1),aa2t(1,1))
->       do kkk=1,5
->         do lll=1,3
->           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
->      &      aa1tder(1,1,lll,kkk))
->           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
->      &      aa2tder(1,1,lll,kkk))
->         enddo
->       enddo 
->       if (l.eq.j+1) then
-> C parallel orientation of the two CA-CA-CA frames.
->         if (i.gt.1) then
->           iti=itortyp(itype(i))
->         else
->           iti=ntortyp+1
->         endif
->         itk1=itortyp(itype(k+1))
->         itj=itortyp(itype(j))
->         if (l.lt.nres-1) then
->           itl1=itortyp(itype(l+1))
->         else
->           itl1=ntortyp+1
->         endif
-> C A1 kernel(j+1) A2T
-> cd        do iii=1,2
-> cd          write (iout,'(3f10.5,5x,3f10.5)') 
-> cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
-> cd        enddo
->         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
->      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
-> C Following matrices are needed only for 6-th order cumulants
->         IF (wcorr6.gt.0.0d0) THEN
->         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
->      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
->         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
->      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
->      &   ADtEAderx(1,1,1,1,1,1))
->         lprn=.false.
->         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
->      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
->      &   ADtEA1derx(1,1,1,1,1,1))
->         ENDIF
-> C End 6-th order cumulants
-> cd        lprn=.false.
-> cd        if (lprn) then
-> cd        write (2,*) 'In calc_eello6'
-> cd        do iii=1,2
-> cd          write (2,*) 'iii=',iii
-> cd          do kkk=1,5
-> cd            write (2,*) 'kkk=',kkk
-> cd            do jjj=1,2
-> cd              write (2,'(3(2f10.5),5x)') 
-> cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
-> cd            enddo
-> cd          enddo
-> cd        enddo
-> cd        endif
->         call transpose2(EUgder(1,1,k),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
->         call transpose2(EUg(1,1,k),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
->         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
->      &          EAEAderx(1,1,lll,kkk,iii,1))
->             enddo
->           enddo
->         enddo
-> C A1T kernel(i+1) A2
->         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
->      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
-> C Following matrices are needed only for 6-th order cumulants
->         IF (wcorr6.gt.0.0d0) THEN
->         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
->      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
->         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
->      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
->      &   ADtEAderx(1,1,1,1,1,2))
->         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
->      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
->      &   ADtEA1derx(1,1,1,1,1,2))
->         ENDIF
-> C End 6-th order cumulants
->         call transpose2(EUgder(1,1,l),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
->         call transpose2(EUg(1,1,l),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
->         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
->      &          EAEAderx(1,1,lll,kkk,iii,2))
->             enddo
->           enddo
->         enddo
-> C AEAb1 and AEAb2
-> C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
-> C They are needed only when the fifth- or the sixth-order cumulants are
-> C indluded.
->         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
->         call transpose2(AEA(1,1,1),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
->         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
->         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
->         call transpose2(AEAderg(1,1,1),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
->         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
->         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
->         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
->         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
->         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
->         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
->         call transpose2(AEA(1,1,2),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
->         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
->         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
->         call transpose2(AEAderg(1,1,2),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
->         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
->         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
->         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
->         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
->         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
->         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
-> C Calculate the Cartesian derivatives of the vectors.
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
->               call matvec2(auxmat(1,1),b1(1,iti),
->      &          AEAb1derx(1,lll,kkk,iii,1,1))
->               call matvec2(auxmat(1,1),Ub2(1,i),
->      &          AEAb2derx(1,lll,kkk,iii,1,1))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
->      &          AEAb1derx(1,lll,kkk,iii,2,1))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
->      &          AEAb2derx(1,lll,kkk,iii,2,1))
->               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
->               call matvec2(auxmat(1,1),b1(1,itj),
->      &          AEAb1derx(1,lll,kkk,iii,1,2))
->               call matvec2(auxmat(1,1),Ub2(1,j),
->      &          AEAb2derx(1,lll,kkk,iii,1,2))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
->      &          AEAb1derx(1,lll,kkk,iii,2,2))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
->      &          AEAb2derx(1,lll,kkk,iii,2,2))
->             enddo
->           enddo
->         enddo
->         ENDIF
-> C End vectors
->       else
-> C Antiparallel orientation of the two CA-CA-CA frames.
->         if (i.gt.1) then
->           iti=itortyp(itype(i))
->         else
->           iti=ntortyp+1
->         endif
->         itk1=itortyp(itype(k+1))
->         itl=itortyp(itype(l))
->         itj=itortyp(itype(j))
->         if (j.lt.nres-1) then
->           itj1=itortyp(itype(j+1))
->         else 
->           itj1=ntortyp+1
->         endif
-> C A2 kernel(j-1)T A1T
->         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
->      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
-> C Following matrices are needed only for 6-th order cumulants
->         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
->      &     j.eq.i+4 .and. l.eq.i+3)) THEN
->         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
->      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
->         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
->      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
->      &   ADtEAderx(1,1,1,1,1,1))
->         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
->      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
->      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
->      &   ADtEA1derx(1,1,1,1,1,1))
->         ENDIF
-> C End 6-th order cumulants
->         call transpose2(EUgder(1,1,k),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
->         call transpose2(EUg(1,1,k),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
->         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
->      &          EAEAderx(1,1,lll,kkk,iii,1))
->             enddo
->           enddo
->         enddo
-> C A2T kernel(i+1)T A1
->         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
->      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
-> C Following matrices are needed only for 6-th order cumulants
->         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
->      &     j.eq.i+4 .and. l.eq.i+3)) THEN
->         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
->      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
->         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
->      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
->      &   ADtEAderx(1,1,1,1,1,2))
->         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
->      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
->      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
->      &   ADtEA1derx(1,1,1,1,1,2))
->         ENDIF
-> C End 6-th order cumulants
->         call transpose2(EUgder(1,1,j),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
->         call transpose2(EUg(1,1,j),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
->         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
->      &          EAEAderx(1,1,lll,kkk,iii,2))
->             enddo
->           enddo
->         enddo
-> C AEAb1 and AEAb2
-> C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
-> C They are needed only when the fifth- or the sixth-order cumulants are
-> C indluded.
->         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
->      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
->         call transpose2(AEA(1,1,1),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
->         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
->         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
->         call transpose2(AEAderg(1,1,1),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
->         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
->         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
->         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
->         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
->         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
->         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
->         call transpose2(AEA(1,1,2),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
->         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
->         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
->         call transpose2(AEAderg(1,1,2),auxmat(1,1))
->         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
->         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
->         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
->         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
->         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
->         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
->         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
-> C Calculate the Cartesian derivatives of the vectors.
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
->               call matvec2(auxmat(1,1),b1(1,iti),
->      &          AEAb1derx(1,lll,kkk,iii,1,1))
->               call matvec2(auxmat(1,1),Ub2(1,i),
->      &          AEAb2derx(1,lll,kkk,iii,1,1))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
->      &          AEAb1derx(1,lll,kkk,iii,2,1))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
->      &          AEAb2derx(1,lll,kkk,iii,2,1))
->               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
->               call matvec2(auxmat(1,1),b1(1,itl),
->      &          AEAb1derx(1,lll,kkk,iii,1,2))
->               call matvec2(auxmat(1,1),Ub2(1,l),
->      &          AEAb2derx(1,lll,kkk,iii,1,2))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
->      &          AEAb1derx(1,lll,kkk,iii,2,2))
->               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
->      &          AEAb2derx(1,lll,kkk,iii,2,2))
->             enddo
->           enddo
->         enddo
->         ENDIF
-> C End vectors
->       endif
->       return
->       end
-> C---------------------------------------------------------------------------
->       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
->      &  KK,KKderg,AKA,AKAderg,AKAderx)
->       implicit none
->       integer nderg
->       logical transp
->       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
->      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
->      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
->       integer iii,kkk,lll
->       integer jjj,mmm
->       logical lprn
->       common /kutas/ lprn
->       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
->       do iii=1,nderg 
->         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
->      &    AKAderg(1,1,iii))
->       enddo
-> cd      if (lprn) write (2,*) 'In kernel'
->       do kkk=1,5
-> cd        if (lprn) write (2,*) 'kkk=',kkk
->         do lll=1,3
->           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
->      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
-> cd          if (lprn) then
-> cd            write (2,*) 'lll=',lll
-> cd            write (2,*) 'iii=1'
-> cd            do jjj=1,2
-> cd              write (2,'(3(2f10.5),5x)') 
-> cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
-> cd            enddo
-> cd          endif
->           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
->      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
-> cd          if (lprn) then
-> cd            write (2,*) 'lll=',lll
-> cd            write (2,*) 'iii=2'
-> cd            do jjj=1,2
-> cd              write (2,'(3(2f10.5),5x)') 
-> cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
-> cd            enddo
-> cd          endif
->         enddo
->       enddo
->       return
->       end
-> C---------------------------------------------------------------------------
->       double precision function eello4(i,j,k,l,jj,kk)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       double precision pizda(2,2),ggg1(3),ggg2(3)
-> cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
-> cd        eello4=0.0d0
-> cd        return
-> cd      endif
-> cd      print *,'eello4:',i,j,k,l,jj,kk
-> cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
-> cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
-> cold      eij=facont_hb(jj,i)
-> cold      ekl=facont_hb(kk,k)
-> cold      ekont=eij*ekl
->       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
-> cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
->       gcorr_loc(k-1)=gcorr_loc(k-1)
->      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
->       if (l.eq.j+1) then
->         gcorr_loc(l-1)=gcorr_loc(l-1)
->      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
->       else
->         gcorr_loc(j-1)=gcorr_loc(j-1)
->      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
->       endif
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
->             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
->      &                        -EAEAderx(2,2,lll,kkk,iii,1)
-> cd            derx(lll,kkk,iii)=0.0d0
->           enddo
->         enddo
->       enddo
-> cd      gcorr_loc(l-1)=0.0d0
-> cd      gcorr_loc(j-1)=0.0d0
-> cd      gcorr_loc(k-1)=0.0d0
-> cd      eel4=1.0d0
-> cd      write (iout,*)'Contacts have occurred for peptide groups',
-> cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
-> cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
->       if (j.lt.nres-1) then
->         j1=j+1
->         j2=j-1
->       else
->         j1=j-1
->         j2=j-2
->       endif
->       if (l.lt.nres-1) then
->         l1=l+1
->         l2=l-1
->       else
->         l1=l-1
->         l2=l-2
->       endif
->       do ll=1,3
-> cold        ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
->         ggg1(ll)=eel4*g_contij(ll,1)
->         ggg2(ll)=eel4*g_contij(ll,2)
->         ghalf=0.5d0*ggg1(ll)
-> cd        ghalf=0.0d0
->         gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
->         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
->         gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
->         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
-> cold        ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
->         ghalf=0.5d0*ggg2(ll)
-> cd        ghalf=0.0d0
->         gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
->         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
->         gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
->         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
->       enddo
-> cd      goto 1112
->       do m=i+1,j-1
->         do ll=1,3
-> cold          gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
->           gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
->         enddo
->       enddo
->       do m=k+1,l-1
->         do ll=1,3
-> cold          gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
->           gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
->         enddo
->       enddo
-> 1112  continue
->       do m=i+2,j2
->         do ll=1,3
->           gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
->         enddo
->       enddo
->       do m=k+2,l2
->         do ll=1,3
->           gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
->         enddo
->       enddo 
-> cd      do iii=1,nres-3
-> cd        write (2,*) iii,gcorr_loc(iii)
-> cd      enddo
->       eello4=ekont*eel4
-> cd      write (2,*) 'ekont',ekont
-> cd      write (iout,*) 'eello4',ekont*eel4
->       return
->       end
-> C---------------------------------------------------------------------------
->       double precision function eello5(i,j,k,l,jj,kk)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
->       double precision ggg1(3),ggg2(3)
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> C                                                                              C
-> C                            Parallel chains                                   C
-> C                                                                              C
-> C          o             o                   o             o                   C
-> C         /l\           / \             \   / \           / \   /              C
-> C        /   \         /   \             \ /   \         /   \ /               C
-> C       j| o |l1       | o |           o| o |         | o |o                C
-> C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
-> C      \i/   \         /   \ /             /   \         /   \                 C
-> C       o    k1             o                                                  C
-> C         (I)          (II)                (III)          (IV)                 C
-> C                                                                              C
-> C      eello5_1        eello5_2            eello5_3       eello5_4             C
-> C                                                                              C
-> C                            Antiparallel chains                               C
-> C                                                                              C
-> C          o             o                   o             o                   C
-> C         /j\           / \             \   / \           / \   /              C
-> C        /   \         /   \             \ /   \         /   \ /               C
-> C      j1| o |l        | o |           o| o |         | o |o                C
-> C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
-> C      \i/   \         /   \ /             /   \         /   \                 C
-> C       o     k1            o                                                  C
-> C         (I)          (II)                (III)          (IV)                 C
-> C                                                                              C
-> C      eello5_1        eello5_2            eello5_3       eello5_4             C
-> C                                                                              C
-> C o denotes a local interaction, vertical lines an electrostatic interaction.  C
-> C                                                                              C
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
-> cd        eello5=0.0d0
-> cd        return
-> cd      endif
-> cd      write (iout,*)
-> cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
-> cd     &   ' and',k,l
->       itk=itortyp(itype(k))
->       itl=itortyp(itype(l))
->       itj=itortyp(itype(j))
->       eello5_1=0.0d0
->       eello5_2=0.0d0
->       eello5_3=0.0d0
->       eello5_4=0.0d0
-> cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
-> cd     &   eel5_3_num,eel5_4_num)
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
->             derx(lll,kkk,iii)=0.0d0
->           enddo
->         enddo
->       enddo
-> cd      eij=facont_hb(jj,i)
-> cd      ekl=facont_hb(kk,k)
-> cd      ekont=eij*ekl
-> cd      write (iout,*)'Contacts have occurred for peptide groups',
-> cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
-> cd      goto 1111
-> C Contribution from the graph I.
-> cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
-> cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
->       call transpose2(EUg(1,1,k),auxmat(1,1))
->       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
->       vv(1)=pizda(1,1)-pizda(2,2)
->       vv(2)=pizda(1,2)+pizda(2,1)
->       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
->      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
-> C Explicit gradient in virtual-dihedral angles.
->       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
->      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
->      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
->       call transpose2(EUgder(1,1,k),auxmat1(1,1))
->       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
->       vv(1)=pizda(1,1)-pizda(2,2)
->       vv(2)=pizda(1,2)+pizda(2,1)
->       g_corr5_loc(k-1)=g_corr5_loc(k-1)
->      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
->      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
->       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
->       vv(1)=pizda(1,1)-pizda(2,2)
->       vv(2)=pizda(1,2)+pizda(2,1)
->       if (l.eq.j+1) then
->         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
->      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
->       else
->         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
->      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
->       endif 
-> C Cartesian gradient
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
->             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
->      &        pizda(1,1))
->             vv(1)=pizda(1,1)-pizda(2,2)
->             vv(2)=pizda(1,2)+pizda(2,1)
->             derx(lll,kkk,iii)=derx(lll,kkk,iii)
->      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
->      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
->           enddo
->         enddo
->       enddo
-> c      goto 1112
-> c1111  continue
-> C Contribution from graph II 
->       call transpose2(EE(1,1,itk),auxmat(1,1))
->       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
->       vv(1)=pizda(1,1)+pizda(2,2)
->       vv(2)=pizda(2,1)-pizda(1,2)
->       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
->      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
-> C Explicit gradient in virtual-dihedral angles.
->       g_corr5_loc(k-1)=g_corr5_loc(k-1)
->      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
->       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
->       vv(1)=pizda(1,1)+pizda(2,2)
->       vv(2)=pizda(2,1)-pizda(1,2)
->       if (l.eq.j+1) then
->         g_corr5_loc(l-1)=g_corr5_loc(l-1)
->      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
->      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
->       else
->         g_corr5_loc(j-1)=g_corr5_loc(j-1)
->      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
->      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
->       endif
-> C Cartesian gradient
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
->             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
->      &        pizda(1,1))
->             vv(1)=pizda(1,1)+pizda(2,2)
->             vv(2)=pizda(2,1)-pizda(1,2)
->             derx(lll,kkk,iii)=derx(lll,kkk,iii)
->      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
->      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
->           enddo
->         enddo
->       enddo
-> cd      goto 1112
-> cd1111  continue
->       if (l.eq.j+1) then
-> cd        goto 1110
-> C Parallel orientation
-> C Contribution from graph III
->         call transpose2(EUg(1,1,l),auxmat(1,1))
->         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
-> C Explicit gradient in virtual-dihedral angles.
->         g_corr5_loc(j-1)=g_corr5_loc(j-1)
->      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
->      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
->         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         g_corr5_loc(k-1)=g_corr5_loc(k-1)
->      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
->         call transpose2(EUgder(1,1,l),auxmat1(1,1))
->         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         g_corr5_loc(l-1)=g_corr5_loc(l-1)
->      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
-> C Cartesian gradient
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
->      &          pizda(1,1))
->               vv(1)=pizda(1,1)-pizda(2,2)
->               vv(2)=pizda(1,2)+pizda(2,1)
->               derx(lll,kkk,iii)=derx(lll,kkk,iii)
->      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
->      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
->             enddo
->           enddo
->         enddo
-> cd        goto 1112
-> C Contribution from graph IV
-> cd1110    continue
->         call transpose2(EE(1,1,itl),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
->         vv(1)=pizda(1,1)+pizda(2,2)
->         vv(2)=pizda(2,1)-pizda(1,2)
->         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
->      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
-> C Explicit gradient in virtual-dihedral angles.
->         g_corr5_loc(l-1)=g_corr5_loc(l-1)
->      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
->         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
->         vv(1)=pizda(1,1)+pizda(2,2)
->         vv(2)=pizda(2,1)-pizda(1,2)
->         g_corr5_loc(k-1)=g_corr5_loc(k-1)
->      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
->      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
-> C Cartesian gradient
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
->      &          pizda(1,1))
->               vv(1)=pizda(1,1)+pizda(2,2)
->               vv(2)=pizda(2,1)-pizda(1,2)
->               derx(lll,kkk,iii)=derx(lll,kkk,iii)
->      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
->      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
->             enddo
->           enddo
->         enddo
->       else
-> C Antiparallel orientation
-> C Contribution from graph III
-> c        goto 1110
->         call transpose2(EUg(1,1,j),auxmat(1,1))
->         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
-> C Explicit gradient in virtual-dihedral angles.
->         g_corr5_loc(l-1)=g_corr5_loc(l-1)
->      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
->      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
->         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         g_corr5_loc(k-1)=g_corr5_loc(k-1)
->      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
->         call transpose2(EUgder(1,1,j),auxmat1(1,1))
->         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         g_corr5_loc(j-1)=g_corr5_loc(j-1)
->      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
->      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
-> C Cartesian gradient
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
->      &          pizda(1,1))
->               vv(1)=pizda(1,1)-pizda(2,2)
->               vv(2)=pizda(1,2)+pizda(2,1)
->               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
->      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
->      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
->             enddo
->           enddo
->         enddo
-> cd        goto 1112
-> C Contribution from graph IV
-> 1110    continue
->         call transpose2(EE(1,1,itj),auxmat(1,1))
->         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
->         vv(1)=pizda(1,1)+pizda(2,2)
->         vv(2)=pizda(2,1)-pizda(1,2)
->         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
->      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
-> C Explicit gradient in virtual-dihedral angles.
->         g_corr5_loc(j-1)=g_corr5_loc(j-1)
->      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
->         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
->         vv(1)=pizda(1,1)+pizda(2,2)
->         vv(2)=pizda(2,1)-pizda(1,2)
->         g_corr5_loc(k-1)=g_corr5_loc(k-1)
->      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
->      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
-> C Cartesian gradient
->         do iii=1,2
->           do kkk=1,5
->             do lll=1,3
->               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
->      &          pizda(1,1))
->               vv(1)=pizda(1,1)+pizda(2,2)
->               vv(2)=pizda(2,1)-pizda(1,2)
->               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
->      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
->      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
->             enddo
->           enddo
->         enddo
->       endif
-> 1112  continue
->       eel5=eello5_1+eello5_2+eello5_3+eello5_4
-> cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
-> cd        write (2,*) 'ijkl',i,j,k,l
-> cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
-> cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
-> cd      endif
-> cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
-> cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
-> cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
-> cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
->       if (j.lt.nres-1) then
->         j1=j+1
->         j2=j-1
->       else
->         j1=j-1
->         j2=j-2
->       endif
->       if (l.lt.nres-1) then
->         l1=l+1
->         l2=l-1
->       else
->         l1=l-1
->         l2=l-2
->       endif
-> cd      eij=1.0d0
-> cd      ekl=1.0d0
-> cd      ekont=1.0d0
-> cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
->       do ll=1,3
->         ggg1(ll)=eel5*g_contij(ll,1)
->         ggg2(ll)=eel5*g_contij(ll,2)
-> cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
->         ghalf=0.5d0*ggg1(ll)
-> cd        ghalf=0.0d0
->         gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
->         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
->         gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
->         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
-> cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
->         ghalf=0.5d0*ggg2(ll)
-> cd        ghalf=0.0d0
->         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
->         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
->         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
->         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
->       enddo
-> cd      goto 1112
->       do m=i+1,j-1
->         do ll=1,3
-> cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
->           gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
->         enddo
->       enddo
->       do m=k+1,l-1
->         do ll=1,3
-> cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
->           gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
->         enddo
->       enddo
-> c1112  continue
->       do m=i+2,j2
->         do ll=1,3
->           gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
->         enddo
->       enddo
->       do m=k+2,l2
->         do ll=1,3
->           gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
->         enddo
->       enddo 
-> cd      do iii=1,nres-3
-> cd        write (2,*) iii,g_corr5_loc(iii)
-> cd      enddo
->       eello5=ekont*eel5
-> cd      write (2,*) 'ekont',ekont
-> cd      write (iout,*) 'eello5',ekont*eel5
->       return
->       end
-> c--------------------------------------------------------------------------
->       double precision function eello6(i,j,k,l,jj,kk)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       include 'COMMON.FFIELD'
->       double precision ggg1(3),ggg2(3)
-> cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
-> cd        eello6=0.0d0
-> cd        return
-> cd      endif
-> cd      write (iout,*)
-> cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
-> cd     &   ' and',k,l
->       eello6_1=0.0d0
->       eello6_2=0.0d0
->       eello6_3=0.0d0
->       eello6_4=0.0d0
->       eello6_5=0.0d0
->       eello6_6=0.0d0
-> cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
-> cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
->             derx(lll,kkk,iii)=0.0d0
->           enddo
->         enddo
->       enddo
-> cd      eij=facont_hb(jj,i)
-> cd      ekl=facont_hb(kk,k)
-> cd      ekont=eij*ekl
-> cd      eij=1.0d0
-> cd      ekl=1.0d0
-> cd      ekont=1.0d0
->       if (l.eq.j+1) then
->         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
->         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
->         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
->         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
->         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
->         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
->       else
->         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
->         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
->         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
->         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
->         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
->           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
->         else
->           eello6_5=0.0d0
->         endif
->         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
->       endif
-> C If turn contributions are considered, they will be handled separately.
->       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
-> cd      write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
-> cd      write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
-> cd      write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
-> cd      write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
-> cd      write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
-> cd      write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
-> cd      goto 1112
->       if (j.lt.nres-1) then
->         j1=j+1
->         j2=j-1
->       else
->         j1=j-1
->         j2=j-2
->       endif
->       if (l.lt.nres-1) then
->         l1=l+1
->         l2=l-1
->       else
->         l1=l-1
->         l2=l-2
->       endif
->       do ll=1,3
->         ggg1(ll)=eel6*g_contij(ll,1)
->         ggg2(ll)=eel6*g_contij(ll,2)
-> cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
->         ghalf=0.5d0*ggg1(ll)
-> cd        ghalf=0.0d0
->         gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
->         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
->         gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
->         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
->         ghalf=0.5d0*ggg2(ll)
-> cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
-> cd        ghalf=0.0d0
->         gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
->         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
->         gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
->         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
->       enddo
-> cd      goto 1112
->       do m=i+1,j-1
->         do ll=1,3
-> cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
->           gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
->         enddo
->       enddo
->       do m=k+1,l-1
->         do ll=1,3
-> cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
->           gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
->         enddo
->       enddo
-> 1112  continue
->       do m=i+2,j2
->         do ll=1,3
->           gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
->         enddo
->       enddo
->       do m=k+2,l2
->         do ll=1,3
->           gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
->         enddo
->       enddo 
-> cd      do iii=1,nres-3
-> cd        write (2,*) iii,g_corr6_loc(iii)
-> cd      enddo
->       eello6=ekont*eel6
-> cd      write (2,*) 'ekont',ekont
-> cd      write (iout,*) 'eello6',ekont*eel6
->       return
->       end
-> c--------------------------------------------------------------------------
->       double precision function eello6_graph1(i,j,k,l,imat,swap)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
->       logical swap
->       logical lprn
->       common /kutas/ lprn
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> C                                              
-> C      Parallel       Antiparallel
-> C                                             
-> C          o             o         
-> C         /l\           /j\       
-> C        /   \         /   \      
-> C       /| o |         | o |\     
-> C     \ j|/k\|  /   \  |/k\|l /   
-> C      \ /   \ /     \ /   \ /    
-> C       o     o       o     o                
-> C       i             i                     
-> C
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
->       itk=itortyp(itype(k))
->       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
->       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
->       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
->       call transpose2(EUgC(1,1,k),auxmat(1,1))
->       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
->       vv1(1)=pizda1(1,1)-pizda1(2,2)
->       vv1(2)=pizda1(1,2)+pizda1(2,1)
->       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
->       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
->       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
->       s5=scalar2(vv(1),Dtobr2(1,i))
-> cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
->       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
->       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
->      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
->      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
->      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
->      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
->      & +scalar2(vv(1),Dtobr2der(1,i)))
->       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
->       vv1(1)=pizda1(1,1)-pizda1(2,2)
->       vv1(2)=pizda1(1,2)+pizda1(2,1)
->       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
->       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
->       if (l.eq.j+1) then
->         g_corr6_loc(l-1)=g_corr6_loc(l-1)
->      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
->      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
->      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
->      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
->       else
->         g_corr6_loc(j-1)=g_corr6_loc(j-1)
->      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
->      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
->      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
->      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
->       endif
->       call transpose2(EUgCder(1,1,k),auxmat(1,1))
->       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
->       vv1(1)=pizda1(1,1)-pizda1(2,2)
->       vv1(2)=pizda1(1,2)+pizda1(2,1)
->       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
->      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
->      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
->      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
->       do iii=1,2
->         if (swap) then
->           ind=3-iii
->         else
->           ind=iii
->         endif
->         do kkk=1,5
->           do lll=1,3
->             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
->             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
->             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
->             call transpose2(EUgC(1,1,k),auxmat(1,1))
->             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
->      &        pizda1(1,1))
->             vv1(1)=pizda1(1,1)-pizda1(2,2)
->             vv1(2)=pizda1(1,2)+pizda1(2,1)
->             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
->             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
->      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
->             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
->      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
->             s5=scalar2(vv(1),Dtobr2(1,i))
->             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
->           enddo
->         enddo
->       enddo
->       return
->       end
-> c----------------------------------------------------------------------------
->       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       logical swap
->       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
->      & auxvec1(2),auxvec2(1),auxmat1(2,2)
->       logical lprn
->       common /kutas/ lprn
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> C                                              
-> C      Parallel       Antiparallel
-> C                                             
-> C          o             o         
-> C     \   /l\           /j\   /   
-> C      \ /   \         /   \ /    
-> C       o| o |         | o |o     
-> C     \ j|/k\|      \  |/k\|l     
-> C      \ /   \       \ /   \      
-> C       o             o                      
-> C       i             i                     
-> C
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
-> C AL 7/4/01 s1 would occur in the sixth-order moment, 
-> C           but not in a cluster cumulant
-> #ifdef MOMENT
->       s1=dip(1,jj,i)*dip(1,kk,k)
-> #endif
->       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
->       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
->       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
->       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
->       call transpose2(EUg(1,1,k),auxmat(1,1))
->       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
->       vv(1)=pizda(1,1)-pizda(2,2)
->       vv(2)=pizda(1,2)+pizda(2,1)
->       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-> cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
-> #ifdef MOMENT
->       eello6_graph2=-(s1+s2+s3+s4)
-> #else
->       eello6_graph2=-(s2+s3+s4)
-> #endif
-> c      eello6_graph2=-s3
-> C Derivatives in gamma(i-1)
->       if (i.gt.1) then
-> #ifdef MOMENT
->         s1=dipderg(1,jj,i)*dip(1,kk,k)
-> #endif
->         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
->         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
->         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
->         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
-> #ifdef MOMENT
->         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
-> #else
->         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
-> #endif
-> c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
->       endif
-> C Derivatives in gamma(k-1)
-> #ifdef MOMENT
->       s1=dip(1,jj,i)*dipderg(1,kk,k)
-> #endif
->       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
->       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
->       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
->       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
->       call transpose2(EUgder(1,1,k),auxmat1(1,1))
->       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
->       vv(1)=pizda(1,1)-pizda(2,2)
->       vv(2)=pizda(1,2)+pizda(2,1)
->       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-> #ifdef MOMENT
->       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
-> #else
->       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
-> #endif
-> c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
-> C Derivatives in gamma(j-1) or gamma(l-1)
->       if (j.gt.1) then
-> #ifdef MOMENT
->         s1=dipderg(3,jj,i)*dip(1,kk,k) 
-> #endif
->         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
->         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
->         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
->         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-> #ifdef MOMENT
->         if (swap) then
->           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
->         else
->           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
->         endif
-> #endif
->         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
-> c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
->       endif
-> C Derivatives in gamma(l-1) or gamma(j-1)
->       if (l.gt.1) then 
-> #ifdef MOMENT
->         s1=dip(1,jj,i)*dipderg(3,kk,k)
-> #endif
->         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
->         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
->         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
->         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
->         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(1,2)+pizda(2,1)
->         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-> #ifdef MOMENT
->         if (swap) then
->           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
->         else
->           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
->         endif
-> #endif
->         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
-> c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
->       endif
-> C Cartesian derivatives.
->       if (lprn) then
->         write (2,*) 'In eello6_graph2'
->         do iii=1,2
->           write (2,*) 'iii=',iii
->           do kkk=1,5
->             write (2,*) 'kkk=',kkk
->             do jjj=1,2
->               write (2,'(3(2f10.5),5x)') 
->      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
->             enddo
->           enddo
->         enddo
->       endif
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
-> #ifdef MOMENT
->             if (iii.eq.1) then
->               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
->             else
->               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
->             endif
-> #endif
->             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
->      &        auxvec(1))
->             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
->             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
->      &        auxvec(1))
->             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
->             call transpose2(EUg(1,1,k),auxmat(1,1))
->             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
->      &        pizda(1,1))
->             vv(1)=pizda(1,1)-pizda(2,2)
->             vv(2)=pizda(1,2)+pizda(2,1)
->             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-> cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
-> #ifdef MOMENT
->             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
-> #else
->             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
-> #endif
->             if (swap) then
->               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
->             else
->               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
->             endif
->           enddo
->         enddo
->       enddo
->       return
->       end
-> c----------------------------------------------------------------------------
->       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
->       logical swap
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> C                                              
-> C      Parallel       Antiparallel
-> C                                             
-> C          o             o         
-> C         /l\   /   \   /j\       
-> C        /   \ /     \ /   \      
-> C       /| o |o       o| o |\     
-> C       j|/k\|  /      |/k\|l /   
-> C        /   \ /       /   \ /    
-> C       /     o       /     o                
-> C       i             i                     
-> C
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> C
-> C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
-> C           energy moment and not to the cluster cumulant.
->       iti=itortyp(itype(i))
->       if (j.lt.nres-1) then
->         itj1=itortyp(itype(j+1))
->       else
->         itj1=ntortyp+1
->       endif
->       itk=itortyp(itype(k))
->       itk1=itortyp(itype(k+1))
->       if (l.lt.nres-1) then
->         itl1=itortyp(itype(l+1))
->       else
->         itl1=ntortyp+1
->       endif
-> #ifdef MOMENT
->       s1=dip(4,jj,i)*dip(4,kk,k)
-> #endif
->       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
->       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
->       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
->       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
->       call transpose2(EE(1,1,itk),auxmat(1,1))
->       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
->       vv(1)=pizda(1,1)+pizda(2,2)
->       vv(2)=pizda(2,1)-pizda(1,2)
->       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
-> cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
-> #ifdef MOMENT
->       eello6_graph3=-(s1+s2+s3+s4)
-> #else
->       eello6_graph3=-(s2+s3+s4)
-> #endif
-> c      eello6_graph3=-s4
-> C Derivatives in gamma(k-1)
->       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
->       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
->       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
->       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
-> C Derivatives in gamma(l-1)
->       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
->       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
->       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
->       vv(1)=pizda(1,1)+pizda(2,2)
->       vv(2)=pizda(2,1)-pizda(1,2)
->       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
->       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4) 
-> C Cartesian derivatives.
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
-> #ifdef MOMENT
->             if (iii.eq.1) then
->               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
->             else
->               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
->             endif
-> #endif
->             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
->      &        auxvec(1))
->             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
->             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
->      &        auxvec(1))
->             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
->             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
->      &        pizda(1,1))
->             vv(1)=pizda(1,1)+pizda(2,2)
->             vv(2)=pizda(2,1)-pizda(1,2)
->             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
-> #ifdef MOMENT
->             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
-> #else
->             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
-> #endif
->             if (swap) then
->               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
->             else
->               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
->             endif
-> c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
->           enddo
->         enddo
->       enddo
->       return
->       end
-> c----------------------------------------------------------------------------
->       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       include 'COMMON.FFIELD'
->       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
->      & auxvec1(2),auxmat1(2,2)
->       logical swap
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> C                                              
-> C      Parallel       Antiparallel
-> C                                             
-> C          o             o         
-> C         /l\   /   \   /j\       
-> C        /   \ /     \ /   \      
-> C       /| o |o       o| o |\     
-> C     \ j|/k\|      \  |/k\|l     
-> C      \ /   \       \ /   \      
-> C       o     \       o     \                
-> C       i             i                     
-> C
-> CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-> C
-> C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
-> C           energy moment and not to the cluster cumulant.
-> cd      write (2,*) 'eello_graph4: wturn6',wturn6
->       iti=itortyp(itype(i))
->       itj=itortyp(itype(j))
->       if (j.lt.nres-1) then
->         itj1=itortyp(itype(j+1))
->       else
->         itj1=ntortyp+1
->       endif
->       itk=itortyp(itype(k))
->       if (k.lt.nres-1) then
->         itk1=itortyp(itype(k+1))
->       else
->         itk1=ntortyp+1
->       endif
->       itl=itortyp(itype(l))
->       if (l.lt.nres-1) then
->         itl1=itortyp(itype(l+1))
->       else
->         itl1=ntortyp+1
->       endif
-> cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
-> cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
-> cd     & ' itl',itl,' itl1',itl1
-> #ifdef MOMENT
->       if (imat.eq.1) then
->         s1=dip(3,jj,i)*dip(3,kk,k)
->       else
->         s1=dip(2,jj,j)*dip(2,kk,l)
->       endif
-> #endif
->       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
->       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
->       if (j.eq.l+1) then
->         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
->         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
->       else
->         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
->         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
->       endif
->       call transpose2(EUg(1,1,k),auxmat(1,1))
->       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
->       vv(1)=pizda(1,1)-pizda(2,2)
->       vv(2)=pizda(2,1)+pizda(1,2)
->       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
-> cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
-> #ifdef MOMENT
->       eello6_graph4=-(s1+s2+s3+s4)
-> #else
->       eello6_graph4=-(s2+s3+s4)
-> #endif
-> C Derivatives in gamma(i-1)
->       if (i.gt.1) then
-> #ifdef MOMENT
->         if (imat.eq.1) then
->           s1=dipderg(2,jj,i)*dip(3,kk,k)
->         else
->           s1=dipderg(4,jj,j)*dip(2,kk,l)
->         endif
-> #endif
->         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
->         if (j.eq.l+1) then
->           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
->           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
->         else
->           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
->           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
->         endif
->         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
->         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
-> cd          write (2,*) 'turn6 derivatives'
-> #ifdef MOMENT
->           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
-> #else
->           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
-> #endif
->         else
-> #ifdef MOMENT
->           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
-> #else
->           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
-> #endif
->         endif
->       endif
-> C Derivatives in gamma(k-1)
-> #ifdef MOMENT
->       if (imat.eq.1) then
->         s1=dip(3,jj,i)*dipderg(2,kk,k)
->       else
->         s1=dip(2,jj,j)*dipderg(4,kk,l)
->       endif
-> #endif
->       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
->       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
->       if (j.eq.l+1) then
->         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
->         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
->       else
->         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
->         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
->       endif
->       call transpose2(EUgder(1,1,k),auxmat1(1,1))
->       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
->       vv(1)=pizda(1,1)-pizda(2,2)
->       vv(2)=pizda(2,1)+pizda(1,2)
->       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
->       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
-> #ifdef MOMENT
->         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
-> #else
->         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
-> #endif
->       else
-> #ifdef MOMENT
->         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
-> #else
->         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
-> #endif
->       endif
-> C Derivatives in gamma(j-1) or gamma(l-1)
->       if (l.eq.j+1 .and. l.gt.1) then
->         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
->         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
->         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(2,1)+pizda(1,2)
->         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
->         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
->       else if (j.gt.1) then
->         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
->         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
->         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
->         vv(1)=pizda(1,1)-pizda(2,2)
->         vv(2)=pizda(2,1)+pizda(1,2)
->         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
->         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
->           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
->         else
->           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
->         endif
->       endif
-> C Cartesian derivatives.
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
-> #ifdef MOMENT
->             if (iii.eq.1) then
->               if (imat.eq.1) then
->                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
->               else
->                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
->               endif
->             else
->               if (imat.eq.1) then
->                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
->               else
->                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
->               endif
->             endif
-> #endif
->             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
->      &        auxvec(1))
->             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
->             if (j.eq.l+1) then
->               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
->      &          b1(1,itj1),auxvec(1))
->               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
->             else
->               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
->      &          b1(1,itl1),auxvec(1))
->               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
->             endif
->             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
->      &        pizda(1,1))
->             vv(1)=pizda(1,1)-pizda(2,2)
->             vv(2)=pizda(2,1)+pizda(1,2)
->             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
->             if (swap) then
->               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
-> #ifdef MOMENT
->                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
->      &             -(s1+s2+s4)
-> #else
->                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
->      &             -(s2+s4)
-> #endif
->                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
->               else
-> #ifdef MOMENT
->                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
-> #else
->                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
-> #endif
->                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
->               endif
->             else
-> #ifdef MOMENT
->               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
-> #else
->               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
-> #endif
->               if (l.eq.j+1) then
->                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
->               else 
->                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
->               endif
->             endif 
->           enddo
->         enddo
->       enddo
->       return
->       end
-> c----------------------------------------------------------------------------
->       double precision function eello_turn6(i,jj,kk)
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       include 'COMMON.IOUNITS'
->       include 'COMMON.CHAIN'
->       include 'COMMON.DERIV'
->       include 'COMMON.INTERACT'
->       include 'COMMON.CONTACTS'
->       include 'COMMON.TORSION'
->       include 'COMMON.VAR'
->       include 'COMMON.GEO'
->       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
->      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
->      &  ggg1(3),ggg2(3)
->       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
->      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
-> C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
-> C           the respective energy moment and not to the cluster cumulant.
->       s1=0.0d0
->       s8=0.0d0
->       s13=0.0d0
-> c
->       eello_turn6=0.0d0
->       j=i+4
->       k=i+1
->       l=i+3
->       iti=itortyp(itype(i))
->       itk=itortyp(itype(k))
->       itk1=itortyp(itype(k+1))
->       itl=itortyp(itype(l))
->       itj=itortyp(itype(j))
-> cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
-> cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
-> cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
-> cd        eello6=0.0d0
-> cd        return
-> cd      endif
-> cd      write (iout,*)
-> cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
-> cd     &   ' and',k,l
-> cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
->             derx_turn(lll,kkk,iii)=0.0d0
->           enddo
->         enddo
->       enddo
-> cd      eij=1.0d0
-> cd      ekl=1.0d0
-> cd      ekont=1.0d0
->       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
-> cd      eello6_5=0.0d0
-> cd      write (2,*) 'eello6_5',eello6_5
-> #ifdef MOMENT
->       call transpose2(AEA(1,1,1),auxmat(1,1))
->       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
->       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
->       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
-> #endif
->       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
->       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
->       s2 = scalar2(b1(1,itk),vtemp1(1))
-> #ifdef MOMENT
->       call transpose2(AEA(1,1,2),atemp(1,1))
->       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
->       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
->       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
-> #endif
->       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
->       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
->       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
-> #ifdef MOMENT
->       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
->       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
->       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1)) 
->       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1)) 
->       ss13 = scalar2(b1(1,itk),vtemp4(1))
->       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
-> #endif
-> c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
-> c      s1=0.0d0
-> c      s2=0.0d0
-> c      s8=0.0d0
-> c      s12=0.0d0
-> c      s13=0.0d0
->       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
-> C Derivatives in gamma(i+2)
->       s1d =0.0d0
->       s8d =0.0d0
-> #ifdef MOMENT
->       call transpose2(AEA(1,1,1),auxmatd(1,1))
->       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
->       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
->       call transpose2(AEAderg(1,1,2),atempd(1,1))
->       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
->       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
-> #endif
->       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
->       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
->       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-> c      s1d=0.0d0
-> c      s2d=0.0d0
-> c      s8d=0.0d0
-> c      s12d=0.0d0
-> c      s13d=0.0d0
->       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
-> C Derivatives in gamma(i+3)
-> #ifdef MOMENT
->       call transpose2(AEA(1,1,1),auxmatd(1,1))
->       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
->       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
->       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
-> #endif
->       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
->       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
->       s2d = scalar2(b1(1,itk),vtemp1d(1))
-> #ifdef MOMENT
->       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
->       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
-> #endif
->       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
-> #ifdef MOMENT
->       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
->       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1)) 
->       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
-> #endif
-> c      s1d=0.0d0
-> c      s2d=0.0d0
-> c      s8d=0.0d0
-> c      s12d=0.0d0
-> c      s13d=0.0d0
-> #ifdef MOMENT
->       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
->      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
-> #else
->       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
->      &               -0.5d0*ekont*(s2d+s12d)
-> #endif
-> C Derivatives in gamma(i+4)
->       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
->       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
->       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-> #ifdef MOMENT
->       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
->       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1)) 
->       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
-> #endif
-> c      s1d=0.0d0
-> c      s2d=0.0d0
-> c      s8d=0.0d0
-> C      s12d=0.0d0
-> c      s13d=0.0d0
-> #ifdef MOMENT
->       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
-> #else
->       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
-> #endif
-> C Derivatives in gamma(i+5)
-> #ifdef MOMENT
->       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
->       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
->       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
-> #endif
->       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
->       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
->       s2d = scalar2(b1(1,itk),vtemp1d(1))
-> #ifdef MOMENT
->       call transpose2(AEA(1,1,2),atempd(1,1))
->       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
->       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
-> #endif
->       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
->       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-> #ifdef MOMENT
->       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1)) 
->       ss13d = scalar2(b1(1,itk),vtemp4d(1))
->       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
-> #endif
-> c      s1d=0.0d0
-> c      s2d=0.0d0
-> c      s8d=0.0d0
-> c      s12d=0.0d0
-> c      s13d=0.0d0
-> #ifdef MOMENT
->       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
->      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
-> #else
->       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
->      &               -0.5d0*ekont*(s2d+s12d)
-> #endif
-> C Cartesian derivatives
->       do iii=1,2
->         do kkk=1,5
->           do lll=1,3
-> #ifdef MOMENT
->             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
->             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
->             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
-> #endif
->             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
->             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
->      &          vtemp1d(1))
->             s2d = scalar2(b1(1,itk),vtemp1d(1))
-> #ifdef MOMENT
->             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
->             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
->             s8d = -(atempd(1,1)+atempd(2,2))*
->      &           scalar2(cc(1,1,itl),vtemp2(1))
-> #endif
->             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
->      &           auxmatd(1,1))
->             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
->             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-> c      s1d=0.0d0
-> c      s2d=0.0d0
-> c      s8d=0.0d0
-> c      s12d=0.0d0
-> c      s13d=0.0d0
-> #ifdef MOMENT
->             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii) 
->      &        - 0.5d0*(s1d+s2d)
-> #else
->             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii) 
->      &        - 0.5d0*s2d
-> #endif
-> #ifdef MOMENT
->             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii) 
->      &        - 0.5d0*(s8d+s12d)
-> #else
->             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii) 
->      &        - 0.5d0*s12d
-> #endif
->           enddo
->         enddo
->       enddo
-> #ifdef MOMENT
->       do kkk=1,5
->         do lll=1,3
->           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
->      &      achuj_tempd(1,1))
->           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
->           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1)) 
->           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
->           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
->           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
->      &      vtemp4d(1)) 
->           ss13d = scalar2(b1(1,itk),vtemp4d(1))
->           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
->           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
->         enddo
->       enddo
-> #endif
-> cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
-> cd     &  16*eel_turn6_num
-> cd      goto 1112
->       if (j.lt.nres-1) then
->         j1=j+1
->         j2=j-1
->       else
->         j1=j-1
->         j2=j-2
->       endif
->       if (l.lt.nres-1) then
->         l1=l+1
->         l2=l-1
->       else
->         l1=l-1
->         l2=l-2
->       endif
->       do ll=1,3
->         ggg1(ll)=eel_turn6*g_contij(ll,1)
->         ggg2(ll)=eel_turn6*g_contij(ll,2)
->         ghalf=0.5d0*ggg1(ll)
-> cd        ghalf=0.0d0
->         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
->      &    +ekont*derx_turn(ll,2,1)
->         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
->         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
->      &    +ekont*derx_turn(ll,4,1)
->         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
->         ghalf=0.5d0*ggg2(ll)
-> cd        ghalf=0.0d0
->         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
->      &    +ekont*derx_turn(ll,2,2)
->         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
->         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
->      &    +ekont*derx_turn(ll,4,2)
->         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
->       enddo
-> cd      goto 1112
->       do m=i+1,j-1
->         do ll=1,3
->           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
->         enddo
->       enddo
->       do m=k+1,l-1
->         do ll=1,3
->           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
->         enddo
->       enddo
-> 1112  continue
->       do m=i+2,j2
->         do ll=1,3
->           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
->         enddo
->       enddo
->       do m=k+2,l2
->         do ll=1,3
->           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
->         enddo
->       enddo 
-> cd      do iii=1,nres-3
-> cd        write (2,*) iii,g_corr6_loc(iii)
-> cd      enddo
->       eello_turn6=ekont*eel_turn6
-> cd      write (2,*) 'ekont',ekont
-> cd      write (2,*) 'eel_turn6',ekont*eel_turn6
->       return
->       end
-> 
-> C-----------------------------------------------------------------------------
->       double precision function scalar(u,v)
-> !DIR$ INLINEALWAYS scalar
-> #ifndef OSF
-> cDEC$ ATTRIBUTES FORCEINLINE::scalar
-> #endif
->       implicit none
->       double precision u(3),v(3)
-> cd      double precision sc
-> cd      integer i
-> cd      sc=0.0d0
-> cd      do i=1,3
-> cd        sc=sc+u(i)*v(i)
-> cd      enddo
-> cd      scalar=sc
-> 
->       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
->       return
->       end
-> crc-------------------------------------------------
->       SUBROUTINE MATVEC2(A1,V1,V2)
-> !DIR$ INLINEALWAYS MATVEC2
-> #ifndef OSF
-> cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
-> #endif
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       DIMENSION A1(2,2),V1(2),V2(2)
-> c      DO 1 I=1,2
-> c        VI=0.0
-> c        DO 3 K=1,2
-> c    3     VI=VI+A1(I,K)*V1(K)
-> c        Vaux(I)=VI
-> c    1 CONTINUE
-> 
->       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
->       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
-> 
->       v2(1)=vaux1
->       v2(2)=vaux2
->       END
-> C---------------------------------------
->       SUBROUTINE MATMAT2(A1,A2,A3)
-> #ifndef OSF
-> cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2  
-> #endif
->       implicit real*8 (a-h,o-z)
->       include 'DIMENSIONS'
->       DIMENSION A1(2,2),A2(2,2),A3(2,2)
-> c      DIMENSION AI3(2,2)
-> c        DO  J=1,2
-> c          A3IJ=0.0
-> c          DO K=1,2
-> c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
-> c          enddo
-> c          A3(I,J)=A3IJ
-> c       enddo
-> c      enddo
-> 
->       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
->       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
->       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
->       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
-> 
->       A3(1,1)=AI3_11
->       A3(2,1)=AI3_21
->       A3(1,2)=AI3_12
->       A3(2,2)=AI3_22
->       END
-> 
-> c-------------------------------------------------------------------------
->       double precision function scalar2(u,v)
-> !DIR$ INLINEALWAYS scalar2
->       implicit none
->       double precision u(2),v(2)
->       double precision sc
->       integer i
->       scalar2=u(1)*v(1)+u(2)*v(2)
->       return
->       end
-> 
-> C-----------------------------------------------------------------------------
-> 
->       subroutine transpose2(a,at)
-> !DIR$ INLINEALWAYS transpose2
-> #ifndef OSF
-> cDEC$ ATTRIBUTES FORCEINLINE::transpose2
-> #endif
->       implicit none
->       double precision a(2,2),at(2,2)
->       at(1,1)=a(1,1)
->       at(1,2)=a(2,1)
->       at(2,1)=a(1,2)
->       at(2,2)=a(2,2)
->       return
->       end
-> c--------------------------------------------------------------------------
->       subroutine transpose(n,a,at)
->       implicit none
->       integer n,i,j
->       double precision a(n,n),at(n,n)
->       do i=1,n
->         do j=1,n
->           at(j,i)=a(i,j)
->         enddo
->       enddo
->       return
->       end
-> C---------------------------------------------------------------------------
->       subroutine prodmat3(a1,a2,kk,transp,prod)
-> !DIR$ INLINEALWAYS prodmat3
-> #ifndef OSF
-> cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
-> #endif
->       implicit none
->       integer i,j
->       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
->       logical transp
-> crc      double precision auxmat(2,2),prod_(2,2)
-> 
->       if (transp) then
-> crc        call transpose2(kk(1,1),auxmat(1,1))
-> crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
-> crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1)) 
->         
->            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
->      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
->            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
->      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
->            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
->      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
->            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
->      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
-> 
->       else
-> crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
-> crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
-> 
->            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
->      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
->            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
->      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
->            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
->      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
->            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
->      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
-> 
->       endif
-> c      call transpose2(a2(1,1),a2t(1,1))
-> 
-> crc      print *,transp
-> crc      print *,((prod_(i,j),i=1,2),j=1,2)
-> crc      print *,((prod(i,j),i=1,2),j=1,2)
-> 
->       return
->       end
-> 

diff --git a/source/unres/src_MD-M/log b/source/unres/src_MD-M/log
deleted file mode 100644 (file)
index f597549..0000000
--- a/source/unres/src_MD-M/log
+++ /dev/null
@@ -1,120 +0,0 @@
-cc -o compinfo compinfo.c
-./compinfo
-ifort -c -O3 -ip -w  -I/opt/mpi/mvapich/include  cinfo.f
-/opt/mpi/mvapich/bin/mpif77 -static-libcxa -O3 -ip -w  unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o eigen.o blas.o add.o entmcm.o minim_mcmf.o together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o indexx.o MP.o compare_s1.o prng_32.o test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o sc_move.o local_move.o intcartderiv.o lagrangian_lesyng.o stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o q_measure3.o econstr_local.o gnmr1.o check_sc_map.o check_bond.o cinfo.o -L/opt/mpi/mvapich/lib -lmpich -lpthread xdrf_em64/libxdrf.a -g -d2 -CA -CB  -o unres_Tc_procor_new_em64-350-fg.exe
-ipo: remark #11000: performing multi-file optimizations
-ipo: remark #11005: generating object file /tmp/ipo_ifort9ElZJ5.o
-energy_p_new.F(2967): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1286): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1290): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1294): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(344): (col. 9) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(344): (col. 9) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(388): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(287): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(91): (col. 14) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(139): (col. 14) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(213): (col. 12) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1191): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1191): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1191): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1065): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1065): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1065): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(922): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(922): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(922): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(800): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(711): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1530): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1538): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1539): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1540): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1541): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1585): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1593): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1594): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1595): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1596): (col. 18) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1607): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1959): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1964): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2119): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2125): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2128): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2203): (col. 16) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2209): (col. 11) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(2209): (col. 11) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(2255): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2336): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2349): (col. 15) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2362): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2400): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2410): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2577): (col. 17) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2581): (col. 17) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(2595): (col. 17) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(1815): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1830): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(1838): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3060): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3082): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3278): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3295): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3323): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3132): (col. 16) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3132): (col. 16) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3132): (col. 16) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3149): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3577): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3589): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3596): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3610): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3617): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3624): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3643): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3666): (col. 11) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(3691): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(4071): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(4078): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(4082): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(4116): (col. 9) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4292): (col. 10) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4275): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4317): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(4317): (col. 8) remark: PARTIAL LOOP WAS VECTORIZED.
-energy_p_new.F(5292): (col. 17) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(6392): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(7186): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(6038): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(5897): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(5443): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(5465): (col. 13) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(5474): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(5478): (col. 7) remark: LOOP WAS VECTORIZED.
-energy_p_new.F(5508): (col. 9) remark: PERMUTED LOOP WAS VECTORIZED.
-energy_p_new.F(5061): (col. 7) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(522): (col. 9) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(464): (col. 9) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(158): (col. 7) remark: PERMUTED LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(166): (col. 7) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(243): (col. 10) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(254): (col. 7) remark: PARTIAL LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(303): (col. 9) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(318): (col. 7) remark: PARTIAL LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(318): (col. 7) remark: PERMUTED LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(318): (col. 7) remark: PERMUTED LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(318): (col. 7) remark: PERMUTED LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(24): (col. 8) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(67): (col. 12) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(70): (col. 7) remark: LOOP WAS VECTORIZED.
-lagrangian_lesyng.F(95): (col. 8) remark: LOOP WAS VECTORIZED.
-mv unres_Tc_procor_new_em64-350-fg.exe ../bin

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index ff1d572..c3e8e23 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -599,11 +599,11 @@ c Broadcast the order to compute internal coordinates to the slaves.
       write (istat,'(a5,20a12)')"#    ",
      &   (wname(print_order(i)),i=1,nprint_ene)
       write (istat,'("#    ",20(1pe12.4))')
-         (weights(print_order(i)),i=1,nprint_ene)
+     &   (weights(print_order(i)),i=1,nprint_ene)
       if (refstr) then
         write (istat,'(a5,20a12)')"#    ",
      &   (ename(print_order(i)),i=1,nprint_ene),
-     &   ,"ETOT total","RMSD","nat.contact","nnt.contact"
+     &   "ETOT total","RMSD","nat.contact","nnt.contact"
       else
         write (istat,'(a5,14a12)')"#    ",
      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"

diff --git a/source/unres/src_MD-M/xdrf/CMakeLists.txt b/source/unres/src_MD-M/xdrf/CMakeLists.txt
new file mode 100644 (file)
index 0000000..80e740b
--- /dev/null
+++ b/source/unres/src_MD-M/xdrf/CMakeLists.txt
@@ -0,0 +1,21 @@
+#
+# CMake project file for UNRESPACK
+#
+
+# m4 macro processor 
+add_custom_command(
+   OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c
+   COMMAND m4 
+   ARGS ${CMAKE_CURRENT_SOURCE_DIR}/underscore.m4 ${CMAKE_CURRENT_SOURCE_DIR}/libxdrf.m4 > ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c
+   VERBATIM
+)
+
+# add headers from current dir
+include_directories(${CMAKE_CURRENT_SOURCE_DIR})
+# compile the libxdrf library
+add_library(xdrf-MD-M STATIC ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c ftocstr.c)
+set_target_properties(xdrf-MD-M PROPERTIES OUTPUT_NAME xdrf)
+
+set(UNRES_XDRFLIB ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.a PARENT_SCOPE)
+
+#add_dependencies( ${UNRES_BIN} xdrf ) 

diff --git a/source/unres/src_MD-M/xdrf/Makefile~ b/source/unres/src_MD-M/xdrf/Makefile~
deleted file mode 100644 (file)
index f0f81e5..0000000
--- a/source/unres/src_MD-M/xdrf/Makefile~
+++ /dev/null
@@ -1,31 +0,0 @@
-# This make file is part of the xdrf package.
-#
-# (C) 1995 Frans van Hoesel, hoesel@chem.rug.nl
-#
-# 2006 modified by Cezary Czaplewski
-
-# Set C compiler and flags for ARCH
-BGLSYS = /bgl/BlueLight/ppcfloor/bglsys
-
-CC = /usr/bin/blrts_xlc
-CPPC = /usr/bin/blrts_xlc
-
-CFLAGS= -O2 -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440
-
-M4     = m4
-M4FILE = RS6K.m4
-
-libxdrf.a:  libxdrf.o ftocstr.o xdr_array.o  xdr.o  xdr_float.o  xdr_stdio.o
-       ar cr libxdrf.a $?
-
-clean:
-       rm -f libxdrf.o ftocstr.o libxdrf.a 
-
-ftocstr.o: ftocstr.c
-       $(CC) $(CFLAGS) -c ftocstr.c
-
-libxdrf.o:     libxdrf.m4 $(M4FILE)
-       $(M4) $(M4FILE) libxdrf.m4 > libxdrf.c
-       $(CC) $(CFLAGS) -c libxdrf.c
-#      rm -f libxdrf.c
-

diff --git a/source/unres/src_MD-M/xdrf/libxdrf.m4~ b/source/unres/src_MD-M/xdrf/libxdrf.m4~
deleted file mode 100644 (file)
index 8704af2..0000000
--- a/source/unres/src_MD-M/xdrf/libxdrf.m4~
+++ /dev/null
@@ -1,1234 +0,0 @@
-/*____________________________________________________________________________
- |
- | libxdrf - portable fortran interface to xdr. some xdr routines
- |          are C routines for compressed coordinates
- |
- | version 1.1
- |
- | This collection of routines is intended to write and read
- | data in a portable way to a file, so data written on one type
- | of machine can be read back on a different type.
- |
- | all fortran routines use an integer 'xdrid', which is an id to the
- | current xdr file, and is set by xdrfopen.
- | most routines have in integer 'ret' which is the return value.
- | The value of 'ret' is zero on failure, and most of the time one
- | on succes.
- |
- | There are three routines useful for C users:
- |  xdropen(), xdrclose(), xdr3dfcoord().
- | The first two replace xdrstdio_create and xdr_destroy, and *must* be
- | used when you plan to use xdr3dfcoord(). (they are also a bit
- | easier to interface). For writing data other than compressed coordinates 
- | you should use the standard C xdr routines (see xdr man page)
- |
- | xdrfopen(xdrid, filename, mode, ret)
- |     character *(*) filename
- |     character *(*) mode
- |
- |     this will open the file with the given filename (string)
- |     and the given mode, it returns an id in xdrid, which is
- |     to be used in all other calls to xdrf routines.
- |     mode is 'w' to create, or update an file, for all other
- |     values of mode the file is opened for reading
- |
- |     you need to call xdrfclose to flush the output and close
- |     the file.
- |     Note that you should not use xdrstdio_create, which comes with the
- |     standard xdr library
- |
- | xdrfclose(xdrid, ret)
- |     flush the data to the file, and closes the file;
- |     You should not use xdr_destroy (which comes standard with
- |     the xdr libraries.
- |
- | xdrfbool(xdrid, bp, ret)
- |     integer pb
- |
- |     This filter produces values of either 1 or 0    
- |
- | xdrfchar(xdrid, cp, ret)
- |     character cp
- |
- |     filter that translate between characters and their xdr representation
- |     Note that the characters in not compressed and occupies 4 bytes.
- |
- | xdrfdouble(xdrid, dp, ret)
- |     double dp
- |
- |     read/write a double.
- |
- | xdrffloat(xdrid, fp, ret)
- |     float fp
- |
- |     read/write a float.
- |
- | xdrfint(xdrid, ip, ret)
- |     integer ip
- |
- |     read/write integer.
- |
- | xdrflong(xdrid, lp, ret)
- |     integer lp
- |
- |     this routine has a possible portablility problem due to 64 bits longs.
- |
- | xdrfshort(xdrid, sp, ret)
- |     integer *2 sp
- |
- | xdrfstring(xdrid, sp, maxsize, ret)
- |     character *(*)
- |     integer maxsize
- |
- |     read/write a string, with maximum length given by maxsize
- |
- | xdrfwrapstring(xdris, sp, ret)
- |     character *(*)
- |
- |     read/write a string (it is the same as xdrfstring accept that it finds
- |     the stringlength itself.
- |
- | xdrfvector(xdrid, cp, size, xdrfproc, ret)
- |     character *(*)
- |     integer size
- |     external xdrfproc
- |
- |     read/write an array pointed to by cp, with number of elements
- |     defined by 'size'. the routine 'xdrfproc' is the name
- |     of one of the above routines to read/write data (like xdrfdouble)
- |     In contrast with the c-version you don't need to specify the
- |     byte size of an element.
- |     xdrfstring is not allowed here (it is in the c version)
- |     
- | xdrf3dfcoord(xdrid, fp, size, precision, ret)
- |     real (*) fp
- |     real precision
- |     integer size
- |
- |     this is *NOT* a standard xdr routine. I named it this way, because
- |     it invites people to use the other xdr routines.
- |     It is introduced to store specifically 3d coordinates of molecules
- |     (as found in molecular dynamics) and it writes it in a compressed way.
- |     It starts by multiplying all numbers by precision and
- |     rounding the result to integer. effectively converting
- |     all floating point numbers to fixed point.
- |     it uses an algorithm for compression that is optimized for
- |     molecular data, but could be used for other 3d coordinates
- |     as well. There is subtantial overhead involved, so call this
- |     routine only if you have a large number of coordinates to read/write
- |
- | ________________________________________________________________________
- |
- | Below are the routines to be used by C programmers. Use the 'normal'
- | xdr routines to write integers, floats, etc (see man xdr)   
- |
- | int xdropen(XDR *xdrs, const char *filename, const char *type)
- |     This will open the file with the given filename and the 
- |     given mode. You should pass it an allocated XDR struct
- |     in xdrs, to be used in all other calls to xdr routines.
- |     Mode is 'w' to create, or update an file, and for all 
- |     other values of mode the file is opened for reading. 
- |     You need to call xdrclose to flush the output and close
- |     the file.
- |
- |     Note that you should not use xdrstdio_create, which
- |     comes with the standard xdr library.
- |
- | int xdrclose(XDR *xdrs)
- |     Flush the data to the file, and close the file;
- |     You should not use xdr_destroy (which comes standard
- |     with the xdr libraries).
- |      
- | int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision)
- |     This is \fInot\fR a standard xdr routine. I named it this 
- |     way, because it invites people to use the other xdr 
- |     routines.
- |
- |     (c) 1995 Frans van Hoesel, hoesel@chem.rug.nl
-*/     
-
-
-#include <limits.h>
-#include <malloc.h>
-#include <math.h>
-/* #include <rpc/rpc.h>
-#include <rpc/xdr.h> */
-#include "xdr.h"
-#include <stdio.h>
-#include <stdlib.h>
-#include "xdrf.h"
-
-int ftocstr(char *, int, char *, int);
-int ctofstr(char *, int, char *);
-
-#define MAXID 20
-static FILE *xdrfiles[MAXID];
-static XDR *xdridptr[MAXID];
-static char xdrmodes[MAXID];
-static unsigned int cnt;
-
-typedef void (* FUNCTION(xdrfproc)) (int *, void *, int *);
-
-void
-FUNCTION(xdrfbool) ARGS(`xdrid, pb, ret')
-int *xdrid, *ret;
-int *pb;
-{
-       *ret = xdr_bool(xdridptr[*xdrid], (bool_t *) pb);
-       cnt += sizeof(int);
-}
-
-void
-FUNCTION(xdrfchar) ARGS(`xdrid, cp, ret')
-int *xdrid, *ret;
-char *cp;
-{
-       *ret = xdr_char(xdridptr[*xdrid], cp);
-       cnt += sizeof(char);
-}
-
-void
-FUNCTION(xdrfdouble) ARGS(`xdrid, dp, ret')
-int *xdrid, *ret;
-double *dp;
-{
-       *ret = xdr_double(xdridptr[*xdrid], dp);
-       cnt += sizeof(double);
-}
-
-void
-FUNCTION(xdrffloat) ARGS(`xdrid, fp, ret')
-int *xdrid, *ret;
-float *fp;
-{
-       *ret = xdr_float(xdridptr[*xdrid], fp);
-       cnt += sizeof(float);
-}
-
-void
-FUNCTION(xdrfint) ARGS(`xdrid, ip, ret')
-int *xdrid, *ret;
-int *ip;
-{
-       *ret = xdr_int(xdridptr[*xdrid], ip);
-       cnt += sizeof(int);
-}
-
-void
-FUNCTION(xdrflong) ARGS(`xdrid, lp, ret')
-int *xdrid, *ret;
-long *lp;
-{
-       *ret = xdr_long(xdridptr[*xdrid], lp);
-       cnt += sizeof(long);
-}
-
-void
-FUNCTION(xdrfshort) ARGS(`xdrid, sp, ret')
-int *xdrid, *ret;
-short *sp;
-{
-       *ret = xdr_short(xdridptr[*xdrid], sp);
-       cnt += sizeof(sp);
-}
-
-void
-FUNCTION(xdrfuchar) ARGS(`xdrid, ucp, ret')
-int *xdrid, *ret;
-char *ucp;
-{
-       *ret = xdr_u_char(xdridptr[*xdrid], ucp);
-       cnt += sizeof(char);
-}
-
-void
-FUNCTION(xdrfulong) ARGS(`xdrid, ulp, ret')
-int *xdrid, *ret;
-unsigned long *ulp;
-{
-       *ret = xdr_u_long(xdridptr[*xdrid], ulp);
-       cnt += sizeof(unsigned long);
-}
-
-void
-FUNCTION(xdrfushort) ARGS(`xdrid, usp, ret')
-int *xdrid, *ret;
-unsigned short *usp;
-{
-       *ret = xdr_u_short(xdridptr[*xdrid], usp);
-       cnt += sizeof(unsigned short);
-}
-
-void 
-FUNCTION(xdrf3dfcoord) ARGS(`xdrid, fp, size, precision, ret')
-int *xdrid, *ret;
-float *fp;
-int *size;
-float *precision;
-{
-       *ret = xdr3dfcoord(xdridptr[*xdrid], fp, size, precision);
-}
-
-void
-FUNCTION(xdrfstring) ARGS(`xdrid, STRING_ARG(sp), maxsize, ret')
-int *xdrid, *ret;
-STRING_ARG_DECL(sp);
-int *maxsize;
-{
-       char *tsp;
-
-       tsp = (char*) malloc(((STRING_LEN(sp)) + 1) * sizeof(char));
-       if (tsp == NULL) {
-           *ret = -1;
-           return;
-       }
-       if (ftocstr(tsp, *maxsize+1, STRING_PTR(sp), STRING_LEN(sp))) {
-           *ret = -1;
-           free(tsp);
-           return;
-       }
-       *ret = xdr_string(xdridptr[*xdrid], (char **) &tsp, (u_int) *maxsize);
-       ctofstr( STRING_PTR(sp), STRING_LEN(sp), tsp);
-       cnt += *maxsize;
-       free(tsp);
-}
-
-void
-FUNCTION(xdrfwrapstring) ARGS(`xdrid,  STRING_ARG(sp), ret')
-int *xdrid, *ret;
-STRING_ARG_DECL(sp);
-{
-       char *tsp;
-       int maxsize;
-       maxsize = (STRING_LEN(sp)) + 1;
-       tsp = (char*) malloc(maxsize * sizeof(char));
-       if (tsp == NULL) {
-           *ret = -1;
-           return;
-       }
-       if (ftocstr(tsp, maxsize, STRING_PTR(sp), STRING_LEN(sp))) {
-           *ret = -1;
-           free(tsp);
-           return;
-       }
-       *ret = xdr_string(xdridptr[*xdrid], (char **) &tsp, (u_int)maxsize);
-       ctofstr( STRING_PTR(sp), STRING_LEN(sp), tsp);
-       cnt += maxsize;
-       free(tsp);
-}
-
-void
-FUNCTION(xdrfopaque) ARGS(`xdrid, cp, ccnt, ret')
-int *xdrid, *ret;
-caddr_t *cp;
-int *ccnt;
-{
-       *ret = xdr_opaque(xdridptr[*xdrid], (caddr_t)*cp, (u_int)*ccnt);
-       cnt += *ccnt;
-}
-
-void
-FUNCTION(xdrfsetpos) ARGS(`xdrid, pos, ret')
-int *xdrid, *ret;
-int *pos;
-{
-       *ret = xdr_setpos(xdridptr[*xdrid], (u_int) *pos);
-}
-
-void
-FUNCTION(xdrf) ARGS(`xdrid, pos')
-int *xdrid, *pos;
-{
-       *pos = xdr_getpos(xdridptr[*xdrid]);
-}
-
-void
-FUNCTION(xdrfvector) ARGS(`xdrid, cp, size, elproc, ret')
-int *xdrid, *ret;
-char *cp;
-int *size;
-FUNCTION(xdrfproc) elproc;
-{
-       int lcnt;
-       cnt = 0;
-       for (lcnt = 0; lcnt < *size; lcnt++) {
-               elproc(xdrid, (cp+cnt) , ret);
-       }
-}
-
-
-void
-FUNCTION(xdrfclose) ARGS(`xdrid, ret')
-int *xdrid;
-int *ret;
-{
-       *ret = xdrclose(xdridptr[*xdrid]);
-       cnt = 0;
-}
-
-void
-FUNCTION(xdrfopen) ARGS(`xdrid,  STRING_ARG(fp), STRING_ARG(mode), ret')
-int *xdrid;
-STRING_ARG_DECL(fp);
-STRING_ARG_DECL(mode);
-int *ret;
-{
-       char fname[512];
-       char fmode[3];
-
-       if (ftocstr(fname, sizeof(fname), STRING_PTR(fp), STRING_LEN(fp))) {
-               *ret = 0;
-       }
-       if (ftocstr(fmode, sizeof(fmode), STRING_PTR(mode),
-                       STRING_LEN(mode))) {
-               *ret = 0;
-       }
-
-       *xdrid = xdropen(NULL, fname, fmode);
-       if (*xdrid == 0)
-               *ret = 0;
-       else 
-               *ret = 1;       
-}
-
-/*___________________________________________________________________________
- |
- | what follows are the C routines for opening, closing xdr streams
- | and the routine to read/write compressed coordinates together
- | with some routines to assist in this task (those are marked
- | static and cannot be called from user programs)
-*/
-#define MAXABS INT_MAX-2
-
-#ifndef MIN
-#define MIN(x,y) ((x) < (y) ? (x):(y))
-#endif
-#ifndef MAX
-#define MAX(x,y) ((x) > (y) ? (x):(y))
-#endif
-#ifndef SQR
-#define SQR(x) ((x)*(x))
-#endif
-static int magicints[] = {
-    0, 0, 0, 0, 0, 0, 0, 0, 0,
-    8, 10, 12, 16, 20, 25, 32, 40, 50, 64,
-    80, 101, 128, 161, 203, 256, 322, 406, 512, 645,
-    812, 1024, 1290, 1625, 2048, 2580, 3250, 4096, 5060, 6501,
-    8192, 10321, 13003, 16384, 20642, 26007, 32768, 41285, 52015, 65536,
-    82570, 104031, 131072, 165140, 208063, 262144, 330280, 416127, 524287, 660561,
-    832255, 1048576, 1321122, 1664510, 2097152, 2642245, 3329021, 4194304, 5284491, 6658042,
-    8388607, 10568983, 13316085, 16777216 };
-
-#define FIRSTIDX 9
-/* note that magicints[FIRSTIDX-1] == 0 */
-#define LASTIDX (sizeof(magicints) / sizeof(*magicints))
-
-
-/*__________________________________________________________________________
- |
- | xdropen - open xdr file
- |
- | This versions differs from xdrstdio_create, because I need to know
- | the state of the file (read or write) so I can use xdr3dfcoord
- | in eigther read or write mode, and the file descriptor
- | so I can close the file (something xdr_destroy doesn't do).
- |
-*/
-
-int xdropen(XDR *xdrs, const char *filename, const char *type) {
-    static int init_done = 0;
-    enum xdr_op lmode;
-    const char *type1;
-    int xdrid;
-    
-    if (init_done == 0) {
-       for (xdrid = 1; xdrid < MAXID; xdrid++) {
-           xdridptr[xdrid] = NULL;
-       }
-       init_done = 1;
-    }
-    xdrid = 1;
-    while (xdrid < MAXID && xdridptr[xdrid] != NULL) {
-       xdrid++;
-    }
-    if (xdrid == MAXID) {
-       return 0;
-    }
-    if (*type == 'w' || *type == 'W') {
-           type = "w+";
-           type1 = "a+";
-           lmode = XDR_ENCODE;
-    } else {
-           type = "r";
-            type1 = "r";
-           lmode = XDR_DECODE;
-    }
-    xdrfiles[xdrid] = fopen(filename, type1);
-    if (xdrfiles[xdrid] == NULL) {
-       xdrs = NULL;
-       return 0;
-    }
-    xdrmodes[xdrid] = *type;
-    /* next test isn't usefull in the case of C language
-     * but is used for the Fortran interface
-     * (C users are expected to pass the address of an already allocated
-     * XDR staructure)
-     */
-    if (xdrs == NULL) {
-       xdridptr[xdrid] = (XDR *) malloc(sizeof(XDR));
-       xdrstdio_create(xdridptr[xdrid], xdrfiles[xdrid], lmode);
-    } else {
-       xdridptr[xdrid] = xdrs;
-       xdrstdio_create(xdrs, xdrfiles[xdrid], lmode);
-    }
-    return xdrid;
-}
-
-/*_________________________________________________________________________
- |
- | xdrclose - close a xdr file
- |
- | This will flush the xdr buffers, and destroy the xdr stream.
- | It also closes the associated file descriptor (this is *not*
- | done by xdr_destroy).
- |
-*/
- 
-int xdrclose(XDR *xdrs) {
-    int xdrid;
-    
-    if (xdrs == NULL) {
-       fprintf(stderr, "xdrclose: passed a NULL pointer\n");
-       exit(1);
-    }
-    for (xdrid = 1; xdrid < MAXID; xdrid++) {
-       if (xdridptr[xdrid] == xdrs) {
-           
-           xdr_destroy(xdrs);
-           fclose(xdrfiles[xdrid]);
-           xdridptr[xdrid] = NULL;
-           return 1;
-       }
-    } 
-    fprintf(stderr, "xdrclose: no such open xdr file\n");
-    exit(1);
-    
-}
-
-/*____________________________________________________________________________
- |
- | sendbits - encode num into buf using the specified number of bits
- |
- | This routines appends the value of num to the bits already present in
- | the array buf. You need to give it the number of bits to use and you
- | better make sure that this number of bits is enough to hold the value
- | Also num must be positive.
- |
-*/
-
-static void sendbits(int buf[], int num_of_bits, int num) {
-    
-    unsigned int cnt, lastbyte;
-    int lastbits;
-    unsigned char * cbuf;
-    
-    cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf);
-    cnt = (unsigned int) buf[0];
-    lastbits = buf[1];
-    lastbyte =(unsigned int) buf[2];
-    while (num_of_bits >= 8) {
-       lastbyte = (lastbyte << 8) | ((num >> (num_of_bits -8)) /* & 0xff*/);
-       cbuf[cnt++] = lastbyte >> lastbits;
-       num_of_bits -= 8;
-    }
-    if (num_of_bits > 0) {
-       lastbyte = (lastbyte << num_of_bits) | num;
-       lastbits += num_of_bits;
-       if (lastbits >= 8) {
-           lastbits -= 8;
-           cbuf[cnt++] = lastbyte >> lastbits;
-       }
-    }
-    buf[0] = cnt;
-    buf[1] = lastbits;
-    buf[2] = lastbyte;
-    if (lastbits>0) {
-       cbuf[cnt] = lastbyte << (8 - lastbits);
-    }
-}
-
-/*_________________________________________________________________________
- |
- | sizeofint - calculate bitsize of an integer
- |
- | return the number of bits needed to store an integer with given max size
- |
-*/
-
-static int sizeofint(const int size) {
-    unsigned int num = 1;
-    int num_of_bits = 0;
-    
-    while (size >= num && num_of_bits < 32) {
-       num_of_bits++;
-       num <<= 1;
-    }
-    return num_of_bits;
-}
-
-/*___________________________________________________________________________
- |
- | sizeofints - calculate 'bitsize' of compressed ints
- |
- | given the number of small unsigned integers and the maximum value
- | return the number of bits needed to read or write them with the
- | routines receiveints and sendints. You need this parameter when
- | calling these routines. Note that for many calls I can use
- | the variable 'smallidx' which is exactly the number of bits, and
- | So I don't need to call 'sizeofints for those calls.
-*/
-
-static int sizeofints( const int num_of_ints, unsigned int sizes[]) {
-    int i, num;
-    unsigned int num_of_bytes, num_of_bits, bytes[32], bytecnt, tmp;
-    num_of_bytes = 1;
-    bytes[0] = 1;
-    num_of_bits = 0;
-    for (i=0; i < num_of_ints; i++) {  
-       tmp = 0;
-       for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) {
-           tmp = bytes[bytecnt] * sizes[i] + tmp;
-           bytes[bytecnt] = tmp & 0xff;
-           tmp >>= 8;
-       }
-       while (tmp != 0) {
-           bytes[bytecnt++] = tmp & 0xff;
-           tmp >>= 8;
-       }
-       num_of_bytes = bytecnt;
-    }
-    num = 1;
-    num_of_bytes--;
-    while (bytes[num_of_bytes] >= num) {
-       num_of_bits++;
-       num *= 2;
-    }
-    return num_of_bits + num_of_bytes * 8;
-
-}
-    
-/*____________________________________________________________________________
- |
- | sendints - send a small set of small integers in compressed format
- |
- | this routine is used internally by xdr3dfcoord, to send a set of
- | small integers to the buffer. 
- | Multiplication with fixed (specified maximum ) sizes is used to get
- | to one big, multibyte integer. Allthough the routine could be
- | modified to handle sizes bigger than 16777216, or more than just
- | a few integers, this is not done, because the gain in compression
- | isn't worth the effort. Note that overflowing the multiplication
- | or the byte buffer (32 bytes) is unchecked and causes bad results.
- |
- */
- 
-static void sendints(int buf[], const int num_of_ints, const int num_of_bits,
-       unsigned int sizes[], unsigned int nums[]) {
-
-    int i;
-    unsigned int bytes[32], num_of_bytes, bytecnt, tmp;
-
-    tmp = nums[0];
-    num_of_bytes = 0;
-    do {
-       bytes[num_of_bytes++] = tmp & 0xff;
-       tmp >>= 8;
-    } while (tmp != 0);
-
-    for (i = 1; i < num_of_ints; i++) {
-       if (nums[i] >= sizes[i]) {
-           fprintf(stderr,"major breakdown in sendints num %d doesn't "
-                   "match size %d\n", nums[i], sizes[i]);
-           exit(1);
-       }
-       /* use one step multiply */    
-       tmp = nums[i];
-       for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) {
-           tmp = bytes[bytecnt] * sizes[i] + tmp;
-           bytes[bytecnt] = tmp & 0xff;
-           tmp >>= 8;
-       }
-       while (tmp != 0) {
-           bytes[bytecnt++] = tmp & 0xff;
-           tmp >>= 8;
-       }
-       num_of_bytes = bytecnt;
-    }
-    if (num_of_bits >= num_of_bytes * 8) {
-       for (i = 0; i < num_of_bytes; i++) {
-           sendbits(buf, 8, bytes[i]);
-       }
-       sendbits(buf, num_of_bits - num_of_bytes * 8, 0);
-    } else {
-       for (i = 0; i < num_of_bytes-1; i++) {
-           sendbits(buf, 8, bytes[i]);
-       }
-       sendbits(buf, num_of_bits- (num_of_bytes -1) * 8, bytes[i]);
-    }
-}
-
-
-/*___________________________________________________________________________
- |
- | receivebits - decode number from buf using specified number of bits
- | 
- | extract the number of bits from the array buf and construct an integer
- | from it. Return that value.
- |
-*/
-
-static int receivebits(int buf[], int num_of_bits) {
-
-    int cnt, num; 
-    unsigned int lastbits, lastbyte;
-    unsigned char * cbuf;
-    int mask = (1 << num_of_bits) -1;
-
-    cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf);
-    cnt = buf[0];
-    lastbits = (unsigned int) buf[1];
-    lastbyte = (unsigned int) buf[2];
-    
-    num = 0;
-    while (num_of_bits >= 8) {
-       lastbyte = ( lastbyte << 8 ) | cbuf[cnt++];
-       num |=  (lastbyte >> lastbits) << (num_of_bits - 8);
-       num_of_bits -=8;
-    }
-    if (num_of_bits > 0) {
-       if (lastbits < num_of_bits) {
-           lastbits += 8;
-           lastbyte = (lastbyte << 8) | cbuf[cnt++];
-       }
-       lastbits -= num_of_bits;
-       num |= (lastbyte >> lastbits) & ((1 << num_of_bits) -1);
-    }
-    num &= mask;
-    buf[0] = cnt;
-    buf[1] = lastbits;
-    buf[2] = lastbyte;
-    return num; 
-}
-
-/*____________________________________________________________________________
- |
- | receiveints - decode 'small' integers from the buf array
- |
- | this routine is the inverse from sendints() and decodes the small integers
- | written to buf by calculating the remainder and doing divisions with
- | the given sizes[]. You need to specify the total number of bits to be
- | used from buf in num_of_bits.
- |
-*/
-
-static void receiveints(int buf[], const int num_of_ints, int num_of_bits,
-       unsigned int sizes[], int nums[]) {
-    int bytes[32];
-    int i, j, num_of_bytes, p, num;
-    
-    bytes[1] = bytes[2] = bytes[3] = 0;
-    num_of_bytes = 0;
-    while (num_of_bits > 8) {
-       bytes[num_of_bytes++] = receivebits(buf, 8);
-       num_of_bits -= 8;
-    }
-    if (num_of_bits > 0) {
-       bytes[num_of_bytes++] = receivebits(buf, num_of_bits);
-    }
-    for (i = num_of_ints-1; i > 0; i--) {
-       num = 0;
-       for (j = num_of_bytes-1; j >=0; j--) {
-           num = (num << 8) | bytes[j];
-           p = num / sizes[i];
-           bytes[j] = p;
-           num = num - p * sizes[i];
-       }
-       nums[i] = num;
-    }
-    nums[0] = bytes[0] | (bytes[1] << 8) | (bytes[2] << 16) | (bytes[3] << 24);
-}
-    
-/*____________________________________________________________________________
- |
- | xdr3dfcoord - read or write compressed 3d coordinates to xdr file.
- |
- | this routine reads or writes (depending on how you opened the file with
- | xdropen() ) a large number of 3d coordinates (stored in *fp).
- | The number of coordinates triplets to write is given by *size. On
- | read this number may be zero, in which case it reads as many as were written
- | or it may specify the number if triplets to read (which should match the
- | number written).
- | Compression is achieved by first converting all floating numbers to integer
- | using multiplication by *precision and rounding to the nearest integer.
- | Then the minimum and maximum value are calculated to determine the range.
- | The limited range of integers so found, is used to compress the coordinates.
- | In addition the differences between succesive coordinates is calculated.
- | If the difference happens to be 'small' then only the difference is saved,
- | compressing the data even more. The notion of 'small' is changed dynamically
- | and is enlarged or reduced whenever needed or possible.
- | Extra compression is achieved in the case of GROMOS and coordinates of
- | water molecules. GROMOS first writes out the Oxygen position, followed by
- | the two hydrogens. In order to make the differences smaller (and thereby
- | compression the data better) the order is changed into first one hydrogen
- | then the oxygen, followed by the other hydrogen. This is rather special, but
- | it shouldn't harm in the general case.
- |
- */
- 
-int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision) {
-    
-
-    static int *ip = NULL;
-    static int oldsize;
-    static int *buf;
-
-    int minint[3], maxint[3], mindiff, *lip, diff;
-    int lint1, lint2, lint3, oldlint1, oldlint2, oldlint3, smallidx;
-    int minidx, maxidx;
-    unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3, *luip;
-    int flag, k;
-    int small, smaller, larger, i, is_small, is_smaller, run, prevrun;
-    float *lfp, lf;
-    int tmp, *thiscoord,  prevcoord[3];
-    unsigned int tmpcoord[30];
-
-    int bufsize, xdrid, lsize;
-    unsigned int bitsize;
-    float inv_precision;
-    int errval = 1;
-
-    /* find out if xdrs is opened for reading or for writing */
-    xdrid = 0;
-    while (xdridptr[xdrid] != xdrs) {
-       xdrid++;
-       if (xdrid >= MAXID) {
-           fprintf(stderr, "xdr error. no open xdr stream\n");
-           exit (1);
-       }
-    }
-    if (xdrmodes[xdrid] == 'w') {
-
-       /* xdrs is open for writing */
-
-       if (xdr_int(xdrs, size) == 0)
-           return 0;
-       size3 = *size * 3;
-       /* when the number of coordinates is small, don't try to compress; just
-        * write them as floats using xdr_vector
-        */
-       if (*size <= 9 ) {
-           return (xdr_vector(xdrs, (char *) fp, size3, sizeof(*fp),
-               (xdrproc_t)xdr_float));
-       }
-       
-       xdr_float(xdrs, precision);
-       if (ip == NULL) {
-           ip = (int *)malloc(size3 * sizeof(*ip));
-           if (ip == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           bufsize = size3 * 1.2;
-           buf = (int *)malloc(bufsize * sizeof(*buf));
-           if (buf == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           oldsize = *size;
-       } else if (*size > oldsize) {
-           ip = (int *)realloc(ip, size3 * sizeof(*ip));
-           if (ip == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           bufsize = size3 * 1.2;
-           buf = (int *)realloc(buf, bufsize * sizeof(*buf));
-           if (buf == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           oldsize = *size;
-       }
-       /* buf[0-2] are special and do not contain actual data */
-       buf[0] = buf[1] = buf[2] = 0;
-       minint[0] = minint[1] = minint[2] = INT_MAX;
-       maxint[0] = maxint[1] = maxint[2] = INT_MIN;
-       prevrun = -1;
-       lfp = fp;
-       lip = ip;
-       mindiff = INT_MAX;
-       oldlint1 = oldlint2 = oldlint3 = 0;
-       while(lfp < fp + size3 ) {
-           /* find nearest integer */
-           if (*lfp >= 0.0)
-               lf = *lfp * *precision + 0.5;
-           else
-               lf = *lfp * *precision - 0.5;
-           if (fabs(lf) > MAXABS) {
-               /* scaling would cause overflow */
-               errval = 0;
-           }
-           lint1 = lf;
-           if (lint1 < minint[0]) minint[0] = lint1;
-           if (lint1 > maxint[0]) maxint[0] = lint1;
-           *lip++ = lint1;
-           lfp++;
-           if (*lfp >= 0.0)
-               lf = *lfp * *precision + 0.5;
-           else
-               lf = *lfp * *precision - 0.5;
-           if (fabs(lf) > MAXABS) {
-               /* scaling would cause overflow */
-               errval = 0;
-           }
-           lint2 = lf;
-           if (lint2 < minint[1]) minint[1] = lint2;
-           if (lint2 > maxint[1]) maxint[1] = lint2;
-           *lip++ = lint2;
-           lfp++;
-           if (*lfp >= 0.0)
-               lf = *lfp * *precision + 0.5;
-           else
-               lf = *lfp * *precision - 0.5;
-           if (fabs(lf) > MAXABS) {
-               /* scaling would cause overflow */
-               errval = 0;
-           }
-           lint3 = lf;
-           if (lint3 < minint[2]) minint[2] = lint3;
-           if (lint3 > maxint[2]) maxint[2] = lint3;
-           *lip++ = lint3;
-           lfp++;
-           diff = abs(oldlint1-lint1)+abs(oldlint2-lint2)+abs(oldlint3-lint3);
-           if (diff < mindiff && lfp > fp + 3)
-               mindiff = diff;
-           oldlint1 = lint1;
-           oldlint2 = lint2;
-           oldlint3 = lint3;
-       }
-       xdr_int(xdrs, &(minint[0]));
-       xdr_int(xdrs, &(minint[1]));
-       xdr_int(xdrs, &(minint[2]));
-       
-       xdr_int(xdrs, &(maxint[0]));
-       xdr_int(xdrs, &(maxint[1]));
-       xdr_int(xdrs, &(maxint[2]));
-       
-       if ((float)maxint[0] - (float)minint[0] >= MAXABS ||
-               (float)maxint[1] - (float)minint[1] >= MAXABS ||
-               (float)maxint[2] - (float)minint[2] >= MAXABS) {
-           /* turning value in unsigned by subtracting minint
-            * would cause overflow
-            */
-           errval = 0;
-       }
-       sizeint[0] = maxint[0] - minint[0]+1;
-       sizeint[1] = maxint[1] - minint[1]+1;
-       sizeint[2] = maxint[2] - minint[2]+1;
-       
-       /* check if one of the sizes is to big to be multiplied */
-       if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) {
-           bitsizeint[0] = sizeofint(sizeint[0]);
-           bitsizeint[1] = sizeofint(sizeint[1]);
-           bitsizeint[2] = sizeofint(sizeint[2]);
-           bitsize = 0; /* flag the use of large sizes */
-       } else {
-           bitsize = sizeofints(3, sizeint);
-       }
-       lip = ip;
-       luip = (unsigned int *) ip;
-       smallidx = FIRSTIDX;
-       while (smallidx < LASTIDX && magicints[smallidx] < mindiff) {
-           smallidx++;
-       }
-       xdr_int(xdrs, &smallidx);
-       maxidx = MIN(LASTIDX, smallidx + 8) ;
-       minidx = maxidx - 8; /* often this equal smallidx */
-       smaller = magicints[MAX(FIRSTIDX, smallidx-1)] / 2;
-       small = magicints[smallidx] / 2;
-       sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx];
-       larger = magicints[maxidx] / 2;
-       i = 0;
-       while (i < *size) {
-           is_small = 0;
-           thiscoord = (int *)(luip) + i * 3;
-           if (smallidx < maxidx && i >= 1 &&
-                   abs(thiscoord[0] - prevcoord[0]) < larger &&
-                   abs(thiscoord[1] - prevcoord[1]) < larger &&
-                   abs(thiscoord[2] - prevcoord[2]) < larger) {
-               is_smaller = 1;
-           } else if (smallidx > minidx) {
-               is_smaller = -1;
-           } else {
-               is_smaller = 0;
-           }
-           if (i + 1 < *size) {
-               if (abs(thiscoord[0] - thiscoord[3]) < small &&
-                       abs(thiscoord[1] - thiscoord[4]) < small &&
-                       abs(thiscoord[2] - thiscoord[5]) < small) {
-                   /* interchange first with second atom for better
-                    * compression of water molecules
-                    */
-                   tmp = thiscoord[0]; thiscoord[0] = thiscoord[3];
-                       thiscoord[3] = tmp;
-                   tmp = thiscoord[1]; thiscoord[1] = thiscoord[4];
-                       thiscoord[4] = tmp;
-                   tmp = thiscoord[2]; thiscoord[2] = thiscoord[5];
-                       thiscoord[5] = tmp;
-                   is_small = 1;
-               }
-    
-           }
-           tmpcoord[0] = thiscoord[0] - minint[0];
-           tmpcoord[1] = thiscoord[1] - minint[1];
-           tmpcoord[2] = thiscoord[2] - minint[2];
-           if (bitsize == 0) {
-               sendbits(buf, bitsizeint[0], tmpcoord[0]);
-               sendbits(buf, bitsizeint[1], tmpcoord[1]);
-               sendbits(buf, bitsizeint[2], tmpcoord[2]);
-           } else {
-               sendints(buf, 3, bitsize, sizeint, tmpcoord);
-           }
-           prevcoord[0] = thiscoord[0];
-           prevcoord[1] = thiscoord[1];
-           prevcoord[2] = thiscoord[2];
-           thiscoord = thiscoord + 3;
-           i++;
-           
-           run = 0;
-           if (is_small == 0 && is_smaller == -1)
-               is_smaller = 0;
-           while (is_small && run < 8*3) {
-               if (is_smaller == -1 && (
-                       SQR(thiscoord[0] - prevcoord[0]) +
-                       SQR(thiscoord[1] - prevcoord[1]) +
-                       SQR(thiscoord[2] - prevcoord[2]) >= smaller * smaller)) {
-                   is_smaller = 0;
-               }
-
-               tmpcoord[run++] = thiscoord[0] - prevcoord[0] + small;
-               tmpcoord[run++] = thiscoord[1] - prevcoord[1] + small;
-               tmpcoord[run++] = thiscoord[2] - prevcoord[2] + small;
-               
-               prevcoord[0] = thiscoord[0];
-               prevcoord[1] = thiscoord[1];
-               prevcoord[2] = thiscoord[2];
-
-               i++;
-               thiscoord = thiscoord + 3;
-               is_small = 0;
-               if (i < *size &&
-                       abs(thiscoord[0] - prevcoord[0]) < small &&
-                       abs(thiscoord[1] - prevcoord[1]) < small &&
-                       abs(thiscoord[2] - prevcoord[2]) < small) {
-                   is_small = 1;
-               }
-           }
-           if (run != prevrun || is_smaller != 0) {
-               prevrun = run;
-               sendbits(buf, 1, 1); /* flag the change in run-length */
-               sendbits(buf, 5, run+is_smaller+1);
-           } else {
-               sendbits(buf, 1, 0); /* flag the fact that runlength did not change */
-           }
-           for (k=0; k < run; k+=3) {
-               sendints(buf, 3, smallidx, sizesmall, &tmpcoord[k]);    
-           }
-           if (is_smaller != 0) {
-               smallidx += is_smaller;
-               if (is_smaller < 0) {
-                   small = smaller;
-                   smaller = magicints[smallidx-1] / 2;
-               } else {
-                   smaller = small;
-                   small = magicints[smallidx] / 2;
-               }
-               sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx];
-           }
-       }
-       if (buf[1] != 0) buf[0]++;;
-       xdr_int(xdrs, &(buf[0])); /* buf[0] holds the length in bytes */
-       return errval * (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0]));
-    } else {
-       
-       /* xdrs is open for reading */
-       
-       if (xdr_int(xdrs, &lsize) == 0) 
-           return 0;
-       if (*size != 0 && lsize != *size) {
-           fprintf(stderr, "wrong number of coordinates in xdr3dfcoor; "
-                   "%d arg vs %d in file", *size, lsize);
-       }
-       *size = lsize;
-       size3 = *size * 3;
-       if (*size <= 9) {
-           return (xdr_vector(xdrs, (char *) fp, size3, sizeof(*fp),
-               (xdrproc_t)xdr_float));
-       }
-       xdr_float(xdrs, precision);
-       if (ip == NULL) {
-           ip = (int *)malloc(size3 * sizeof(*ip));
-           if (ip == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           bufsize = size3 * 1.2;
-           buf = (int *)malloc(bufsize * sizeof(*buf));
-           if (buf == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           oldsize = *size;
-       } else if (*size > oldsize) {
-           ip = (int *)realloc(ip, size3 * sizeof(*ip));
-           if (ip == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           bufsize = size3 * 1.2;
-           buf = (int *)realloc(buf, bufsize * sizeof(*buf));
-           if (buf == NULL) {
-               fprintf(stderr,"malloc failed\n");
-               exit(1);
-           }
-           oldsize = *size;
-       }
-       buf[0] = buf[1] = buf[2] = 0;
-       
-       xdr_int(xdrs, &(minint[0]));
-       xdr_int(xdrs, &(minint[1]));
-       xdr_int(xdrs, &(minint[2]));
-
-       xdr_int(xdrs, &(maxint[0]));
-       xdr_int(xdrs, &(maxint[1]));
-       xdr_int(xdrs, &(maxint[2]));
-               
-       sizeint[0] = maxint[0] - minint[0]+1;
-       sizeint[1] = maxint[1] - minint[1]+1;
-       sizeint[2] = maxint[2] - minint[2]+1;
-       
-       /* check if one of the sizes is to big to be multiplied */
-       if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) {
-           bitsizeint[0] = sizeofint(sizeint[0]);
-           bitsizeint[1] = sizeofint(sizeint[1]);
-           bitsizeint[2] = sizeofint(sizeint[2]);
-           bitsize = 0; /* flag the use of large sizes */
-       } else {
-           bitsize = sizeofints(3, sizeint);
-       }
-       
-       xdr_int(xdrs, &smallidx);
-       maxidx = MIN(LASTIDX, smallidx + 8) ;
-       minidx = maxidx - 8; /* often this equal smallidx */
-       smaller = magicints[MAX(FIRSTIDX, smallidx-1)] / 2;
-       small = magicints[smallidx] / 2;
-       sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ;
-       larger = magicints[maxidx];
-
-       /* buf[0] holds the length in bytes */
-
-       if (xdr_int(xdrs, &(buf[0])) == 0)
-           return 0;
-       if (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0]) == 0)
-           return 0;
-       buf[0] = buf[1] = buf[2] = 0;
-       
-       lfp = fp;
-       inv_precision = 1.0 / * precision;
-       run = 0;
-       i = 0;
-       lip = ip;
-       while ( i < lsize ) {
-           thiscoord = (int *)(lip) + i * 3;
-
-           if (bitsize == 0) {
-               thiscoord[0] = receivebits(buf, bitsizeint[0]);
-               thiscoord[1] = receivebits(buf, bitsizeint[1]);
-               thiscoord[2] = receivebits(buf, bitsizeint[2]);
-           } else {
-               receiveints(buf, 3, bitsize, sizeint, thiscoord);
-           }
-           
-           i++;
-           thiscoord[0] += minint[0];
-           thiscoord[1] += minint[1];
-           thiscoord[2] += minint[2];
-           
-           prevcoord[0] = thiscoord[0];
-           prevcoord[1] = thiscoord[1];
-           prevcoord[2] = thiscoord[2];
-           
-          
-           flag = receivebits(buf, 1);
-           is_smaller = 0;
-           if (flag == 1) {
-               run = receivebits(buf, 5);
-               is_smaller = run % 3;
-               run -= is_smaller;
-               is_smaller--;
-           }
-           if (run > 0) {
-               thiscoord += 3;
-               for (k = 0; k < run; k+=3) {
-                   receiveints(buf, 3, smallidx, sizesmall, thiscoord);
-                   i++;
-                   thiscoord[0] += prevcoord[0] - small;
-                   thiscoord[1] += prevcoord[1] - small;
-                   thiscoord[2] += prevcoord[2] - small;
-                   if (k == 0) {
-                       /* interchange first with second atom for better
-                        * compression of water molecules
-                        */
-                       tmp = thiscoord[0]; thiscoord[0] = prevcoord[0];
-                               prevcoord[0] = tmp;
-                       tmp = thiscoord[1]; thiscoord[1] = prevcoord[1];
-                               prevcoord[1] = tmp;
-                       tmp = thiscoord[2]; thiscoord[2] = prevcoord[2];
-                               prevcoord[2] = tmp;
-                       *lfp++ = prevcoord[0] * inv_precision;
-                       *lfp++ = prevcoord[1] * inv_precision;
-                       *lfp++ = prevcoord[2] * inv_precision;
-                   } else {
-                       prevcoord[0] = thiscoord[0];
-                       prevcoord[1] = thiscoord[1];
-                       prevcoord[2] = thiscoord[2];
-                   }
-                   *lfp++ = thiscoord[0] * inv_precision;
-                   *lfp++ = thiscoord[1] * inv_precision;
-                   *lfp++ = thiscoord[2] * inv_precision;
-               }
-           } else {
-               *lfp++ = thiscoord[0] * inv_precision;
-               *lfp++ = thiscoord[1] * inv_precision;
-               *lfp++ = thiscoord[2] * inv_precision;          
-           }
-           smallidx += is_smaller;
-           if (is_smaller < 0) {
-               small = smaller;
-               if (smallidx > FIRSTIDX) {
-                   smaller = magicints[smallidx - 1] /2;
-               } else {
-                   smaller = 0;
-               }
-           } else if (is_smaller > 0) {
-               smaller = small;
-               small = magicints[smallidx] / 2;
-           }
-           sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ;
-       }
-    }
-    return 1;
-}
-
-
-   

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 424d56f..bea362d 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -122,7 +122,9 @@ endif(UNRES_WITH_MPI)
 #  - shame on me ]:)
 #=========================================
 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo compinfo.c)
+add_executable(compinfo-md compinfo.c)
+set_target_properties(compinfo-md PROPERTIES OUTPUT_NAME compinfo)
+
 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 
        COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
@@ -141,7 +143,8 @@ set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
 #=========================================
 # Build the binary
 #=========================================
-add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} )
+add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
@@ -150,11 +153,11 @@ add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} )
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( ${UNRES_BIN} ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( ${UNRES_BIN} xdrf )
+target_link_libraries( UNRES_BIN-MD xdrf )
 
 #=========================================
 # TESTS