add_subdirectory(source/unres/src_CSA)
add_subdirectory(source/xdrfpdb/src)
add_subdirectory(source/xdrfpdb/src-M)
+ add_subdirectory(source/cluster/wham/src)
+ add_subdirectory(source/cluster/wham/src-M)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
else()
add_subdirectory(source/unres/src_MD)
# add_subdirectory(source/unres/src_MD-M)
endif()
add_subdirectory(source/unres/src_MIN)
+ add_subdirectory(source/cluster/unres/src)
else()
add_subdirectory(source/xdrfpdb/src-M)
add_subdirectory(source/wham/src)
add_subdirectory(source/wham/src-M)
+ add_subdirectory(source/cluster/wham/src)
+ add_subdirectory(source/cluster/wham/src-M)
endif(UNRES_WITH_MPI)
add_subdirectory(source/unres/src_MIN)
+ add_subdirectory(source/cluster/unres/src)
endif(UNRES_NA_MMCE)
--- /dev/null
+#
+# CMake project file for cluster analysis from UNRESMD
+#
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_CLUSTER_UNRES_SRC0
+ arcos.f
+ cartprint.f
+ chainbuild.f
+ contact.f
+ convert.f
+ fitsq.f
+ geomout.F
+ hc.f
+ initialize.f
+ intcor.f
+ main_clust.f
+ matmult.f
+ misc.f
+ noyes.f
+ pinorm.f
+ readpdb.f
+ readrtns.F
+ rescode.f
+ srtclust.f
+ timing.F
+ track.F
+ wrtclust.f
+)
+
+set(UNRES_CLUSTER_PP_SRC
+ geomout.F
+ readrtns.F
+ timing.F
+ track.F
+)
+
+
+#================================================
+# Set comipiler flags for different sourcefiles
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(FFLAGS0 "-ip -w -I." )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+set_property(SOURCE ${UNRES_CLUSTER_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} LINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
+
+
+#=========================================
+# Apply preprocesor flags to *.F files
+#=========================================
+set_property(SOURCE ${UNRES_CLUSTER_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+
+
+#========================================
+# Setting binary name
+#========================================
+set(UNRES_CLUSTER_BIN "unres_clustMD.exe")
+
+#=========================================
+# cinfo.f stupid workaround for cmake
+# - shame on me ]:)
+#=========================================
+#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
+#add_executable(compinfo-wham-m compinfo.c)
+#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
+
+#set(UNRES_CINFO_DIR "${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 compinfo-wham-m )
+#set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+# Set full unres CLUSTER sources
+#=========================================
+set(UNRES_CLUSTER_SRCS ${UNRES_CLUSTER_UNRES_SRC0} )
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_CLUSTER_BIN ${UNRES_CLUSTER_SRCS} )
+set_target_properties(UNRES_CLUSTER_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_BIN})
+
+
+#=========================================
+# 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 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+
+#endif(NOT UNRES_WITH_MPI)
--- /dev/null
+#
+# CMake project file for cluster analysis from WHAM for oligomeric proteins
+#
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_CLUSTER_WHAM_M_SRC0
+ arcos.f
+ cartprint.f
+ chainbuild.f
+ contact.f
+ convert.f
+ energy_p_new.F
+ fitsq.f
+ geomout.F
+ gnmr1.f
+ hc.f
+ icant.f
+ initialize_p.F
+ intcor.f
+ int_from_cart1.f
+ main_clust.F
+ matmult.f
+ misc.f
+ noyes.f
+ parmread.F
+ permut.f
+ pinorm.f
+ probabl.F
+ read_coords.F
+ readpdb.f
+ readrtns.F
+ rescode.f
+ setup_var.f
+ srtclust.f
+ timing.F
+ track.F
+ wrtclust.f
+ work_partition.F
+)
+
+set(UNRES_CLUSTER_WHAM_M_PP_SRC
+ energy_p_new.F
+ initialize_p.F
+ geomout.F
+ main_clust.F
+ parmread.F
+ probabl.F
+ read_coords.F
+ readrtns.F
+ timing.F
+ track.F
+ work_partition.F
+ proc_proc.c
+)
+
+
+#================================================
+# Set comipiler flags for different sourcefiles
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/inlude_unres " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+ set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+ # Add new gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ # Add old gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
+#=========================================
+# Add MPI preprocessor flags
+#=========================================
+if (UNRES_WITH_MPI)
+ set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
+endif(UNRES_WITH_MPI)
+
+
+#=========================================
+# Apply preprocesor flags to *.F files
+#=========================================
+set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+
+
+#========================================
+# Setting binary name
+#========================================
+set(UNRES_CLUSTER_WHAM_M_BIN "unres_clustMD.exe")
+
+#=========================================
+# cinfo.f stupid workaround for cmake
+# - shame on me ]:)
+#=========================================
+#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
+#add_executable(compinfo-wham-m compinfo.c)
+#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
+
+#set(UNRES_CINFO_DIR "${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 compinfo-wham-m )
+#set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+# Set full unres CLUSTER sources
+#=========================================
+set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_SOURCE_DIR}/proc_proc.c)
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
+set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)
+if(UNRES_WITH_MPI)
+ target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPIF_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a
+target_link_libraries( UNRES_CLUSTER_WHAM_M_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)
+++ /dev/null
-4c4
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5a6
-> #ifndef ISNAN
-6a8
-> #endif
-83a86,89
-> C
-> C 21/5/07 Calculate local sicdechain correlation energy
-> C
-> call eback_sc_corr(esccor)
-99,125d104
-< C call multibody(ecorr)
-< C
-< C Sum the energies
-< C
-< C scale large componenets
-< c#ifdef SCALE
-< c ecorr5_scal=1000.0
-< c eel_loc_scal=100.0
-< c eello_turn3_scal=100.0
-< c eello_turn4_scal=100.0
-< c eturn6_scal=1000.0
-< c ecorr6_scal=1000.0
-< c#else
-< c ecorr5_scal=1.0
-< c eel_loc_scal=1.0
-< c eello_turn3_scal=1.0
-< c eello_turn4_scal=1.0
-< c eturn6_scal=1.0
-< c ecorr6_scal=1.0
-< c#endif
-< c
-< c ecorr5=ecorr5/ecorr5_scal
-< c eel_loc=eel_loc/eel_loc_scal
-< c eello_turn3=eello_turn3/eello_turn3_scal
-< c eello_turn4=eello_turn4/eello_turn4_scal
-< c eturn6=eturn6/eturn6_scal
-< c ecorr6=ecorr6/ecorr6_scal
-133c112
-< & +wbond*estr
----
-> & +wbond*estr+wsccor*fact(1)*esccor
-141c120
-< & +wbond*estr
----
-> & +wbond*estr+wsccor*fact(1)*esccor
-172c151,152
-< energia(19)=edihcnstr
----
-> energia(19)=esccor
-> energia(20)=edihcnstr
-173a154,160
-> #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
-180a168
-> #endif
-201c189,190
-< & wturn6*fact(5)*gcorr6_turn(j,i)
----
-> & wturn6*fact(5)*gcorr6_turn(j,i)+
-> & wsccor*fact(2)*gsccorc(j,i)
-204c193,194
-< & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)
----
-> & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
-> & wsccor*fact(2)*gsccorx(j,i)
-218c208,209
-< & wturn6*fact(5)*gcorr6_turn(j,i)
----
-> & wturn6*fact(5)*gcorr6_turn(j,i)+
-> & wsccor*fact(2)*gsccorc(j,i)
-221c212,213
-< & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)
----
-> & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
-> & wsccor*fact(1)*gsccorx(j,i)
-224,225d215
-< cd print '(i3,9(1pe12.4))',i,(gvdwc(k,i),k=1,3),(gelc(k,i),k=1,3),
-< cd & (gradc(k,i),k=1,3)
-230d219
-< cd write (iout,*) i,g_corr5_loc(i)
-237a227
-> & +wsccor*fact(1)*gsccor_loc(i)
-240,244d229
-< cd print*,evdw,wsc,evdw2,wscp,ees+evdw1,welec,ebe,wang,
-< cd & escloc,wscloc,etors,wtor,ehpb,wstrain,nss,ebr,etot
-< cd call enerprint(energia(0),fact)
-< cd call intout
-< cd stop
-251c236
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-279c264,265
-< edihcnstr=energia(19)
----
-> esccor=energia(19)
-> edihcnstr=energia(20)
-289c275
-< & edihcnstr,ebr*nss,etot
----
-> & esccor,wsccor*fact(1),edihcnstr,ebr*nss,etot
-308a295
-> & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
-318c305,306
-< & eello_turn6,wturn6*fact(5),edihcnstr,ebr*nss,etot
----
-> & eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
-> & edihcnstr,ebr*nss,etot
-336a325
-> & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
-351c340
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-360a350
-> include 'COMMON.ENEPS'
-368a359,363
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-398a394,395
-> eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
-> eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
-512c509
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-519a517
-> include 'COMMON.ENEPS'
-526a525,529
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-553a557,559
-> eneps_temp(1,ij)=eneps_temp(1,ij)+(e1+a_augm)
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps(itypi,itypj)
-601c607
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-609a616
-> include 'COMMON.ENEPS'
-616a624,628
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-688a701,703
-> eneps_temp(1,ij)=eneps_temp(1,ij)+e1*aux
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+e2*aux/eps(itypi,itypj)
-728c743
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-736a752
-> include 'COMMON.ENEPS'
-742a759,763
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-819a841,843
-> eneps_temp(1,ij)=eneps_temp(1,ij)+aux*e1
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
-859c883
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-867a892
-> include 'COMMON.ENEPS'
-873a899,903
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-952a983,987
-> eneps_temp(1,ij)=eneps_temp(1,ij)+aux*(e1+e_augm)
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
-> c eneps_temp(ij)=eneps_temp(ij)
-> c & +(evdwij+e_augm)/eps(itypi,itypj)
-1035c1070
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1073c1108
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1232c1267
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1415c1450
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1500c1535
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1683c1718
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2432c2467
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2699c2734
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2810c2845
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2887c2922
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2968c3003
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2978a3014
-> double precision u(3),ud(3)
-2988,2989c3024,3027
-< estr=AKP*estr
-< c write (iout,*) "estr",estr
----
-> estr=0.5d0*AKP*estr
-> c
-> c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
-> c
-2993,2999c3031,3070
-< diff=vbld(i+nres)-vbldsc0(iti)
-< c write (iout,*) i,iti,vbld(i+nres),vbldsc0(iti),diff,
-< c & AKSC(iti)*diff*diff
-< estr=estr+AKSC(iti)*diff*diff
-< do j=1,3
-< gradbx(j,i)=AKSC(iti)*diff*dc(j,i+nres)/vbld(i+nres)
-< enddo
----
-> 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
-> c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
-> c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
-> estr=estr+uprod/usum
-> do j=1,3
-> gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
-> enddo
-> endif
-3002,3003d3072
-< c write (iout,*) "estr",estr
-< estr=0.5d0*estr
-3005a3075
-> #ifdef CRYST_THETA
-3014c3084
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3244a3315,3509
-> #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 'DIMENSIONS.ZSCOPT'
-> 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
-> c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
-> 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
-> c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
-> c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
-> c call flush(iout)
-> 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
-3252c3517
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3525a3791,4113
-> #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 'DIMENSIONS.ZSCOPT'
-> 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,*) "escloc",escloc
-> if (.not. calc_grad) goto 1
-> #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
-> #endif
-3563c4151
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3611c4199
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3694c4282
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3780c4368
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3847a4436,4486
-> 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 'DIMENSIONS.ZSCOPT'
-> 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)=gloci
-> enddo
-> return
-> end
-> c------------------------------------------------------------------------------
-4003c4642
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4189c4828
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4498c5137
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4565c5204
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4942c5581
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5059c5698
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5460c6099
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5597c6236
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5703c6342
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5890c6529
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-6006c6645
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-6252c6891
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
+++ /dev/null
-pgf90 -C -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/include -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -C -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/include initialize_p.F
-pgf90 -C -g main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o setup_var.o -L/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib -lmpich -lpmpich -m -o /users/adam/ZSCOREZ/bin/unres_clustMD_MPI
-Archive member included because of file (symbol)
-
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- read_coords.o (mpi_allgather_)
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- probabl.o (mpi_bcast_)
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- main_clust.o (mpi_comm_rank_)
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- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_HBT_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(ptrcvt.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_PointerPerm)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (MPIR_BsendRelease)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(keyval_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (MPI_Keyval_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(attr_getval.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (MPI_Attr_get)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(attr_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Attr_create_tree)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(attr_putval.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (MPI_Attr_put)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(group_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Group_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(group_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_CreateGroup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_rank.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_rankf.o) (MPI_Comm_rank)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_name_put.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPI_Comm_set_name)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_size.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_sizef.o) (MPI_Comm_size)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Comm_make_coll)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(context_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_free.o) (MPIR_Context_dealloc)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dup_fn.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_dup_fn)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(barrier.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Barrier)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bcast.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bcastf.o) (MPI_Bcast)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(gatherv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(gathervf.o) (MPI_Gatherv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allgather.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allgatherf.o) (MPI_Allgather)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allreduce.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(context_util.o) (PMPI_Allreduce)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(global_ops.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_MAXF)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(opfree.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Op_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(oputil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Op_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(inter_fns.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPIR_inter_collops)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPIR_intra_collops)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_scan.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (MPIR_intra_Scan)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(topo_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Topology_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(statusc2f.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(recvf.o) (MPI_Status_c2f)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (p4_proc_info)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (bm_start)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_rm.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (rm_start)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (net_setup_anon_listener)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_cr.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (create_remote_processes)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_conn.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (handle_connection_interrupt)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_sr.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (socket_close_conn)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_list.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (listener)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_secure.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_cr.o) (start_slave)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(usc.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (usc_init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPID_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(send.o) (MPID_SendDatatype)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hrecv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(recv.o) (MPID_RecvDatatype)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2pack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o) (MPID_Msg_rep)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2mpack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o) (MPID_PackMessage)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bswap2.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2pack.o) (MPID_Type_swap_copy)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chdebug.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o) (MPID_DEBUG_FILE)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o) (MPID_CH_InitMsgPass)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chhetero.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Init_hetero)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chtick.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtick.o) (MPID_CH_Wtick)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_P4_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(queue.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (MPID_Dump_queues)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cmnargs.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPID_ArgSqueeze)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sbcnst2.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPID_SBinit)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(session.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o) (MPID_Process_group_init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_PacketFlowSetup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chcancel.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_FinishCancelPackets)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(isend.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Isend)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(irecv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Irecv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wait.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Wait)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(test.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Test)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cancel.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Cancel)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(waitall.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Waitall)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sendrecv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPI_Sendrecv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(testall.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(test.o) (PMPI_Testall)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(getcount.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Get_count)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_commit.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o) (MPI_Type_commit)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_contig.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o) (MPI_Type_contiguous)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_extent.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_scan.o) (MPI_Type_extent)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_ind.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_indexed)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_lb.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_scan.o) (MPI_Type_lb)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_size.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_size)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_struct.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o) (MPI_Type_struct)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack_size.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Pack_size)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Pack)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(unpack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Unpack)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Breakpoint)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(errset.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPI_Errhandler_set)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pkutil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2pack.o) (MPIR_Unpack)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(keyvalcreate.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(topo_util.o) (MPI_Keyval_create)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(reduce.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Reduce)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (p4_global)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_MD.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (MD_initmem)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_error.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (p4_error)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_args.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (process_args)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_alloc.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (alloc_local_bm)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_debug.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (p4_dprintf)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_procgroup.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_args.o) (p4_alloc_procgroup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_tsr.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o) (p4_recv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_mon.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_tsr.o) (p4_moninit)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_broadcast.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o) (p4_broadcastx)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2recv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hrecv.o) (MPID_IrecvContig)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2send.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o) (MPID_SendContig)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2cancel.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cancel.o) (MPID_SendCancel)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbeager.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Eagerb_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbrndv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Rndvb_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chchkdev.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Check_incoming)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chshort.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Short_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chflow.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbeager.o) (MPID_DebugFlow)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_hind.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_ind.o) (PMPI_Type_hindexed)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dmpipk.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pkutil.o) (MPIR_Pack_Hvector)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o)
- main_clust.o (pgf90io_close)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(desc.o)
- readpdb.o (pghpfio_fmt_read)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(encodefmt.o)
- main_clust.o (pgf90io_encode_fmt)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o) (__hpfio_errinit)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtread.o)
- readrtns.o (pgf90io_fmtr_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtwrite.o)
- main_clust.o (pgf90io_fmtw_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ftnexit.o)
- /usr/pgi/linux86-64/6.0/lib/f90main.o (pgf90_exit)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldread.o)
- readrtns.o (pgf90io_ldr_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldwrite.o)
- main_clust.o (pgf90io_ldw_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(open.o)
- main_clust.o (pgf90io_open)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(pgifiodf.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o) (pghpfio)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(rewind.o)
- misc.o (pgf90io_rewind)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(unf.o)
- main_clust.o (pgf90io_unf_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(utils.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o) (__hpfio_alloc_fcb)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(utilsi64.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtread.o) (__hpf_atoxi64)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo.o)
- parmread.o (pgf90_alloc)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o)
- main_clust.o (pghpf_function_entry)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o) (__hpf_status_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio_hpf.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(desc.o) (__hpfio_main)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o) (__hpf_abort)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(malloc.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo.o) (__hpf_malloc_without_abort)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ptr.o)
- main_clust.o (pgf90_subchk)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(rdst.o)
- main_clust.o (pgf90_template1)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(rw.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_rrecvl)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(version.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_print_version)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(xfer.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio_hpf.o) (__hpf_getgbuf)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(stat_linux.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_setarg)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo_i8.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__f90_allo_term_i8)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(assign.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldread.o) (__hpfio_assign)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtconv.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldwrite.o) (__f90io_conv_buf)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtgetnum.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldread.o) (__hpfio_getnum)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fpcvt.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtconv.o) (__hpfio_ecvt)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(atol.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_strtol)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(defs.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ptr.o) (f90DummyGenBlockPtr)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(dist.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio_hpf.o) (__hpf_describe_replication)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(comm.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(dist.o) (pghpf_comm_start)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(copy.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(dist.o) (pghpf_comm_copy)
-/usr/pgi/linux86-64/6.0/lib/libpgf90_rpm1.a(init_rpm1.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_abortx)
-/usr/pgi/linux86-64/6.0/lib/libpgf90_rpm1.a(xfer_rpm1.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(rw.o) (__hpf_erecv)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(cnfg.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtread.o) (__hpfio_cnfg_)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(bcopy.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ptr.o) (__hpf_bcopy)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(bcopys.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(rdst.o) (__hpf_bcopysl)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(buffer.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_zopen)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(chn1t1.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(copy.o) (__hpf_chn_1to1)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(encodefmt.o) (__hpf_size_of)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(cprof.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_prof_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(cprof2.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_prof_arecv)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(genlist.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf902.a(chn1t1.o) (__hpf_initndx)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(hand.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90_rpm1.a(init_rpm1.o) (__hpf_sethand)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(stat.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_stat_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(trace.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_trac_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(trace2.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_trac_arecv)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(xfer_heap_dum.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(malloc.o) (__hpf_sbrk)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(dacos.o)
- arcos.o (__mth_i_dacos)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(ftncharsup.o)
- readrtns.o (ftn_str_copy)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(flush3f.o)
- main_clust.o (flush_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(getenv3f.o)
- readrtns.o (getenv_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(fdate3f.o)
- geomout.o (fdate_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(getarg3f.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(farg.o) (getarg_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(cvt.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fpcvt.o) (ecvt)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(utils3f.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(getenv3f.o) (__fstr2cstr)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(open.o) (__fio_eq_str)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(pgifiodf.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o) (pgi_fio)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(error.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o) (__fio_error)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(ftnexit.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(error.o) (ftn_exit)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(open.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o) (__fio_open)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(close.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(ftnexit.o) (__fio_close)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(cnfg.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(open.o) (__fio_cnfg_)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(pgdummy.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(error.o) (__PC_DOS)
-/usr/lib64/libc_nonshared.a(elf-init.oS)
- /usr/lib64/crt1.o (__libc_csu_init)
-/usr/lib64/libc_nonshared.a(atexit.oS)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (atexit)
-/usr/pgi/linux86-64/6.0/lib/libnspgc.a(pgdbg_utils.o)
- main_clust.o (__pgdbg_stub)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(mthi64.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(utilsi64.o) (__utl_i_add64)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dpowi.o)
- parmread.o (__mth_i_dpowi)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dfloatuk.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (__mth_i_dfloatuk)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dint.o)
- timing.o (__mth_i_dint)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(pgstdinit.o)
- /usr/pgi/linux86-64/6.0/lib/f90main.o (__pgio_environ)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(mpmalloc.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(ftncharsup.o) (_mp_malloc)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(rtcrit.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ftnexit.o) (_mp_bcs_stdio)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(pgtempnam.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf902.a(cnfg.o) (__pgio_tempnam)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(va_arg.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(mperror.o) (__builtin_va_gparg1)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(pgargs.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__pgio_get_argv)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dsincosp.o)
- chainbuild.o (__mth_i_dsin)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dtan.o)
- energy_p_new.o (__mth_i_dtan)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(datan.o)
- initialize_p.o (__mth_i_datan)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(fastmath.o)
- srtclust.o (__fmth_i_dlog)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(crit_dum.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo.o) (_mp_p)
-/usr/lib64/libc_nonshared.a(fstat.oS)
- /usr/pgi/linux86-64/6.0/lib/libpgc.a(pgstdinit.o) (fstat)
-
-Allocating common symbols
-Common symbol size file
-
-__P4LEN 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-MPIR_I_DOUBLE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-fnames_ 0xf03 main_clust.o
-torsion_ 0xfd8 initialize_p.o
-__hpf_zmem 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-MPI_FLOAT_INT_var 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_debug_cl 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-total_pack_unacked 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
-contacts_ 0xbb88 readrtns.o
-contacts_hb_ 0xd973f8 readrtns.o
-stoptim_ 0x4 main_clust.o
-execer_mynodenum 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_LONG_LONG_INT
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_Op_errno 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(global_ops.o)
-p4_global 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_true_log4 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-logging_flag 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-rotat_old_ 0x2ee0 readrtns.o
-minimm_ 0x18 initialize_p.o
-p4_remote_debug_level
- 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPI_SHORT_INT_var 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-execer_mastport 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-restraints_ 0x8 initialize_p.o
-csaunits_ 0x30 main_clust.o
-execer_numtotnodes 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-execer_masthost 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-geo_ 0x40 main_clust.o
-stretch_ 0x150 main_clust.o
-procgroup_file 0x100 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPID_recvs 0x20 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(queue.o)
-mpi_data_ 0x23c main_clust.o
-contacts1_ 0x2258f8 readrtns.o
-previous_ 0x895a1c4 track.o
-MPIR_I_LB 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-csafiles_ 0xc00 main_clust.o
-rm_outfile_head 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_PACKED 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPID_byte_order 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chhetero.o)
-MPIR_real4_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-mpipriv_ 0x24 main_clust.o
-__hpf_mask_log4 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-varref_ 0x2710 main_clust.o
-MPI_LONG_INT_var 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-calcthet_ 0x9c energy_p_new.o
-__hpf_mask_int1 0x1 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-indices_ 0x18 chainbuild.o
-sserver_port 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_errhandlers 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-locel_ 0x208 energy_p_new.o
-listener_info 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-refstruct_ 0x2f1c main_clust.o
-whoami_p4 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-pghpf_me_ 0x4 main_clust.o
-__hpf_shifts 0x88 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_I_LONG_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_LONG_DOUBLE_INT
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_entry_mflag 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o)
-__hpf_test 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(defs.o)
-sccalc_ 0x28 energy_p_new.o
-MPIR_debug_s 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-kutas_ 0x4 energy_p_new.o
-precomp2_ 0x17700 readrtns.o
-MPIR_I_2COMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-body_ 0x6c00 main_clust.o
-execer_myhost 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__P4FROM 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-ffield_ 0x15c initialize_p.o
-MPIR_rhandles 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-MPIR_I_2DOUBLE_PRECISION
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-torcnstr_ 0x1780 energy_p_new.o
-interact_ 0x5f64 main_clust.o
-MPIR_I_COMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-derivat_ 0x30864c initialize_p.o
-MPIR_hbt_els 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(util_hbt.o)
-MPIR_debug_c 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-__hpf_np2 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-__hpf_tids 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-__argv_save 0x8 /usr/pgi/linux86-64/6.0/lib/libpgc.a(pgargs.o)
-MPIR_I_INTEGER 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__hpf_true_log1 0x1 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-precomp1_ 0x16760 readrtns.o
-MPIR_shandles 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-clu_ 0x45fb0fc main_clust.o
-var_ 0x5600 main_clust.o
-envar_fortranopt 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o)
-peptbond_ 0x28 chainbuild.o
-__hpf_ioproc 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-p4_debug_level 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_mask_log 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_I_SHORT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_mask_int4 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_I_DOUBLE_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-invlen_ 0xfa0 chainbuild.o
-free_ 0xc main_clust.o
-__hpf_tcpus 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-p4_local 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_quiet 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-MPIR_int1_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__hpf_true_log8 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_debug_sqel 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-__P4GLOBALTYPE 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-MPI_DOUBLE_INT_var 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_pario 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-links_split_ 0x8 initialize_p.o
-deriv_loc_ 0x1e0 initialize_p.o
-execer_starting_remotes
- 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_debug_qh 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-links_ 0x1e4 initialize_p.o
-__f90io_conv_buf 0x60 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtconv.o)
-__ftn_32in64_ 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(utilsi64.o)
-MPIR_I_LONG_DOUBLE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-srutu_ 0x4 energy_p_new.o
-MPIR_I_DOUBLE_PRECISION
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__argc_save 0x4 /usr/pgi/linux86-64/6.0/lib/libpgc.a(pgargs.o)
-MPIR_fdtels 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-__hpf_mask_int8 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_All_communicators
- 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-MPIR_I_REAL 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-pghpf_0l_ 0x20 main_clust.o
-diploc_ 0x3938 readrtns.o
-__hpf_lcpu 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-__hpf_mask_log1 0x1 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-thetas_ 0x960 chainbuild.o
-p4_myname_in_procgroup
- 0x40 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_LOGICAL 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-MPI_LONG_DOUBLE_INT_var
- 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_debug_q 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-MPIR_hbts 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(util_hbt.o)
-MPIR_debug_sq 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-ch_debug_buf 0x80 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-header_ 0x50 main_clust.o
-rotat_ 0xbb80 readrtns.o
-__hpf_mask_int2 0x2 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-local_domain 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_heapz 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-pghpf_0_ 0x10 main_clust.o
-__hpf_mask_log2 0x2 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-time1_ 0x28 main_clust.o
-MPIR_I_2DOUBLE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_UB 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-calc_ 0x1f0 energy_p_new.o
-MPIR_I_2DCOMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__hpf_debug 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-execer_id 0x84 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-vectors_ 0x14820 energy_p_new.o
-tty_orig 0x12 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_secure.o)
-sbridge_ 0x74 initialize_p.o
-MPIR_I_2FLOAT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPID_MyWorldRank 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-MPIR_I_2INTEGER 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__P4TYPE 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-cntrl_ 0x44 main_clust.o
-MPIR_int4_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-p4_rm_rank 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_tid 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-MPIR_real8_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-MPIR_I_DCOMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-pghpf_lineno_ 0x4 main_clust.o
-clu1_ 0x898ed84 main_clust.o
-execer_mynumprocs 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-parfiles_ 0xa00 main_clust.o
-MPIR_I_FLOAT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPID_MyWorldSize 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-hand_start_remotes 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_2INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-rotmat_ 0x11940 main_clust.o
-MPIR_I_BYTE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-dipint_ 0x206cc80 readrtns.o
-pghpf_np_ 0x4 main_clust.o
-p4_brdcst_info 0x18 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-fourier_ 0x344 initialize_p.o
-__hpf_true_log2 0x2 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_qels 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-MPIR_I_CHAR 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_FLOAT_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_int2_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-MPIR_dtes 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-iounits_ 0x5c main_clust.o
-history_ 0x1d4d4 track.o
-MPIR_I_USHORT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_UCHAR 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_debugn 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-execer_pg 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_heap_block 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-MPIR_I_ULONG 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-expect_ack 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
-bm_outfile 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-p4_wd 0x100 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_mask_log8 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_I_SHORT_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_topo_els 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-fourier1_ 0x1a0 initialize_p.o
-MPIR_I_LONG 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_2REAL 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-chain_ 0xbbb8 main_clust.o
-MPIR_I_UINT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-alles_ 0x238bdac main_clust.o
-MPIR_debug_qel 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-torsiond_ 0x14200 initialize_p.o
-dipmat_ 0x1e84800 readrtns.o
-sclocal_ 0x22cc chainbuild.o
-MPIR_debug_rh 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-globmemsize 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-pghpf_0c_ 0x1 main_clust.o
-MPID_pack_info 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
-
-Memory Configuration
-
-Name Origin Length Attributes
-*default* 0x0000000000000000 0xffffffffffffffff
-
-Linker script and memory map
-
-LOAD /usr/lib64/crt1.o
-LOAD /usr/lib64/crti.o
-LOAD /usr/lib/gcc/x86_64-redhat-linux/3.4.2/crtbegin.o
-LOAD /usr/pgi/linux86-64/6.0/lib/f90main.o
-LOAD main_clust.o
-LOAD arcos.o
-LOAD cartprint.o
-LOAD chainbuild.o
-LOAD convert.o
-LOAD initialize_p.o
-LOAD matmult.o
-LOAD readrtns.o
-LOAD pinorm.o
-LOAD rescode.o
-LOAD intcor.o
-LOAD timing.o
-LOAD misc.o
-LOAD geomout.o
-LOAD readpdb.o
-LOAD read_coords.o
-LOAD parmread.o
-LOAD probabl.o
-LOAD fitsq.o
-LOAD hc.o
-LOAD track.o
-LOAD wrtclust.o
-LOAD srtclust.o
-LOAD noyes.o
-LOAD contact.o
-LOAD printmat.o
-LOAD int_from_cart1.o
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- 0x0000000000526d10 MPID_PackMessage
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- 0x0000000000527890 MPID_Mem_XDR_ByteDecode
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- 0x0000000000527670 MPID_Mem_XDR_Encode_Logical
- 0x0000000000527500 MPID_Mem_XDR_Encode
- 0x0000000000527120 MPID_Type_swap_copy
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- 0x0000000000529a60 MPID_CH_Pkt_unpack
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- 0x000000000052b300 MPID_SBdestroy
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- 0x000000000052b610 MPID_SendProtoAck
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- 0x000000000052c380 MPID_SendCancelOkPacket
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- 0x0000000000531a30 PMPI_Keyval_create
- 0x0000000000531a30 MPI_Keyval_create
- *fill* 0x0000000000531a44 0xc 90909090
- .text 0x0000000000531a50 0x2df /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(reduce.o)
- 0x0000000000531a50 PMPI_Reduce
- 0x0000000000531a50 MPI_Reduce
- *fill* 0x0000000000531d2f 0x1 90909090
- .text 0x0000000000531d30 0x520 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_MD.o)
- 0x0000000000531d40 MD_initenv
- 0x0000000000531d70 MD_shfree
- 0x0000000000531d50 MD_malloc_hint
- 0x0000000000531d60 MD_shmalloc
- 0x0000000000531db0 MD_clock
- 0x0000000000531d80 MD_set_reference_time
- 0x0000000000531e10 data_representation
- 0x0000000000531d30 MD_initmem
- .text 0x0000000000532250 0x6a2 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_error.o)
- 0x00000000005328e0 p4_set_hard_errors
- 0x0000000000532250 p4_soft_errors
- 0x0000000000532600 trap_sig_errs
- 0x00000000005322a0 p4_error
- *fill* 0x00000000005328f2 0xe 90909090
- .text 0x0000000000532900 0xbfd /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_args.o)
- 0x0000000000532900 process_args
- *fill* 0x00000000005334fd 0x3 90909090
- .text 0x0000000000533500 0x99d /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_alloc.o)
- 0x0000000000533ad0 free_p4_msg
- 0x0000000000533820 init_avail_buffs
- 0x00000000005335f0 alloc_local_rm
- 0x0000000000533930 alloc_p4_msg
- 0x0000000000533500 alloc_local_bm
- 0x0000000000533720 alloc_local_slave
- 0x0000000000533c20 free_avail_buffs
- 0x00000000005336d0 alloc_local_listener
- 0x0000000000533e10 alloc_listener_info
- 0x0000000000533880 p4_print_avail_buffs
- 0x0000000000533cb0 alloc_global
- 0x00000000005337f0 p4_set_avail_buff
- *fill* 0x0000000000533e9d 0x3 90909090
- .text 0x0000000000533ea0 0x7de /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_debug.o)
- 0x0000000000534270 dump_local
- 0x0000000000534130 dump_global
- 0x00000000005343a0 print_conn_type
- 0x0000000000533ff0 p4_dprint_last
- 0x0000000000533ed0 p4_dprintf
- 0x0000000000533ea0 p4_get_dbg_level
- 0x00000000005345c0 dump_conntab
- 0x0000000000534580 dump_tmsg
- 0x0000000000533eb0 p4_set_dbg_level
- 0x00000000005344e0 dump_procgroup
- 0x0000000000534000 p4_dprintfl
- 0x0000000000534480 dump_listener
- *fill* 0x000000000053467e 0x2 90909090
- .text 0x0000000000534680 0x4ad /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_procgroup.o)
- 0x00000000005346e0 read_procgroup
- 0x0000000000534680 p4_alloc_procgroup
- 0x00000000005349e0 install_in_proctable
- *fill* 0x0000000000534b2d 0x3 90909090
- .text 0x0000000000534b30 0xc01 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_tsr.o)
- 0x0000000000535530 initialize_msg_queue
- 0x0000000000535550 alloc_quel
- 0x0000000000535130 queue_p4_message
- 0x00000000005354f0 p4_msg_alloc
- 0x0000000000535430 get_tmsg
- 0x0000000000535660 free_avail_quels
- 0x0000000000535190 send_message
- 0x0000000000534f10 recv_message
- 0x00000000005356d0 p4_yield
- 0x0000000000535510 p4_msg_free
- 0x0000000000534f50 p4_any_messages_available
- 0x0000000000535620 free_quel
- 0x0000000000535000 p4_messages_available
- 0x0000000000534b30 search_p4_queue
- 0x00000000005356e0 p4_waitformsg
- 0x0000000000534d30 p4_recv
- *fill* 0x0000000000535731 0xf 90909090
- .text 0x0000000000535740 0x4d3 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_mon.o)
- 0x00000000005359d0 p4_askfor
- 0x0000000000535b80 p4_progend
- 0x0000000000535940 p4_barrier_init
- 0x0000000000535860 num_in_mon_queue
- 0x0000000000535800 p4_mexit
- 0x0000000000535830 p4_mcontinue
- 0x0000000000535810 p4_mdelay
- 0x0000000000535880 p4_getsub_init
- 0x0000000000535b40 p4_probend
- 0x0000000000535960 p4_barrier
- 0x00000000005358a0 p4_getsubs
- 0x00000000005357f0 p4_menter
- 0x0000000000535af0 p4_update
- 0x00000000005359b0 p4_askfor_init
- 0x0000000000535740 p4_moninit
- 0x0000000000535bc0 p4_create
- *fill* 0x0000000000535c13 0xd 90909090
- .text 0x0000000000535c20 0x1188 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_broadcast.o)
- 0x0000000000536a30 p4_flt_absmin_op
- 0x0000000000536cc0 p4_int_absmin_op
- 0x0000000000536950 p4_flt_absmax_op
- 0x00000000005364d0 p4_dbl_sum_op
- 0x00000000005365c0 p4_dbl_min_op
- 0x0000000000536220 p4_global_op
- 0x0000000000536710 p4_dbl_absmin_op
- 0x0000000000536810 p4_flt_sum_op
- 0x0000000000536860 p4_flt_mult_op
- 0x0000000000535c20 p4_broadcastx
- 0x0000000000536520 p4_dbl_mult_op
- 0x0000000000535cf0 subtree_broadcast_p4
- 0x0000000000536b90 p4_int_max_op
- 0x0000000000536bd0 p4_int_min_op
- 0x0000000000536c10 p4_int_absmax_op
- 0x0000000000536b10 p4_int_sum_op
- 0x0000000000536610 p4_dbl_absmax_op
- 0x0000000000536b50 p4_int_mult_op
- 0x0000000000536900 p4_flt_min_op
- 0x0000000000536570 p4_dbl_max_op
- 0x00000000005368b0 p4_flt_max_op
- *fill* 0x0000000000536da8 0x8 90909090
- .text 0x0000000000536db0 0x948 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2recv.o)
- 0x0000000000537480 MPID_RecvComplete
- 0x0000000000536e40 MPID_IrecvContig
- 0x00000000005376f0 MPID_Status_set_bytes
- 0x0000000000537220 MPID_RecvIcomplete
- 0x0000000000536db0 MPID_RecvContig
- *fill* 0x00000000005376f8 0x8 90909090
- .text 0x0000000000537700 0x763 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2send.o)
- 0x0000000000537b40 MPID_SendIcomplete
- 0x0000000000537700 MPID_SendContig
- 0x0000000000537c30 MPID_SendComplete
- 0x0000000000537a00 MPID_BsendContig
- 0x0000000000537870 MPID_IsendContig
- *fill* 0x0000000000537e63 0xd 90909090
- .text 0x0000000000537e70 0x479 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2cancel.o)
- 0x0000000000538150 MPID_RecvCancel
- 0x0000000000537e70 MPID_SendCancel
- *fill* 0x00000000005382e9 0x7 90909090
- .text 0x00000000005382f0 0x1976 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbeager.o)
- 0x0000000000539ba0 MPID_CH_Eagerb_delete
- 0x00000000005382f0 MPID_CH_Eagerb_send
- 0x0000000000539bb0 MPID_CH_Eagerb_setup
- 0x0000000000539870 MPID_CH_Eagerb_cancel_send
- 0x0000000000538960 MPID_CH_Eagerb_recv
- 0x0000000000539880 MPID_CH_Eagerb_irecv
- 0x00000000005391d0 MPID_CH_Eagerb_isend
- 0x0000000000538ea0 MPID_CH_Eagerb_save
- 0x0000000000538c60 MPID_CH_Eagerb_unxrecv_start
- *fill* 0x0000000000539c66 0xa 90909090
- .text 0x0000000000539c70 0x25a0 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbrndv.o)
- 0x000000000053bd80 MPID_CH_Rndvb_save_self
- 0x0000000000539c70 MPID_CH_Rndvb_isend
- 0x000000000053b8c0 MPID_CH_Rndvb_ack
- 0x000000000053a1f0 MPID_CH_Rndvb_send
- 0x000000000053a2f0 MPID_CH_Rndvb_irecv
- 0x000000000053ac80 MPID_CH_Rndvb_ok_to_send
- 0x000000000053c150 MPID_CH_Rndvb_delete
- 0x000000000053aa70 MPID_CH_Rndvb_save
- 0x000000000053b5d0 MPID_CH_Rndvb_unxrecv_test_end
- 0x000000000053c160 MPID_CH_Rndvb_setup
- 0x000000000053bea0 MPID_CH_Rndvb_unxrecv_start_self
- 0x000000000053aea0 MPID_CH_Rndvb_unxrecv_start
- 0x000000000053b1b0 MPID_CH_Rndvb_unxrecv_end
- .text 0x000000000053c210 0xf63 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chchkdev.o)
- 0x000000000053c210 MPID_CH_Check_incoming
- *fill* 0x000000000053d173 0xd 90909090
- .text 0x000000000053d180 0x18ca /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chshort.o)
- 0x000000000053e9a0 MPID_CH_Short_setup
- 0x000000000053e4b0 MPID_CH_Eagerb_unxrecv_start_short
- 0x000000000053d9c0 MPID_CH_Eagerb_isend_short
- 0x000000000053e6f0 MPID_CH_Eagerb_save_short
- 0x000000000053e220 MPID_CH_Eagerb_recv_short
- 0x000000000053d180 MPID_CH_Eagerb_send_short
- 0x000000000053e990 MPID_CH_Eagerb_short_delete
- *fill* 0x000000000053ea4a 0x6 90909090
- .text 0x000000000053ea50 0x4be /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chflow.o)
- 0x000000000053ea70 MPID_SendFlowPacket
- 0x000000000053edd0 MPID_FlowDelete
- 0x000000000053ec30 MPID_RecvFlowPacket
- 0x000000000053edf0 MPID_FlowDump
- 0x000000000053ea50 MPID_FlowDebug
- 0x000000000053ecd0 MPID_FlowSetup
- *fill* 0x000000000053ef0e 0x2 90909090
- .text 0x000000000053ef10 0x61e /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_hind.o)
- 0x000000000053ef10 PMPI_Type_hindexed
- 0x000000000053ef10 MPI_Type_hindexed
- *fill* 0x000000000053f52e 0x2 90909090
- .text 0x000000000053f530 0x48c /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dmpipk.o)
- 0x000000000053f530 MPIR_Pack_Hvector
- 0x000000000053f9b0 MPIR_HvectorLen
- 0x000000000053f770 MPIR_UnPack_Hvector
- .text 0x000000000053f9bc 0x2f4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o)
- 0x000000000053fc2c __hpfio_cleanup
- 0x000000000053fc05 pgcrf90io_close
- 0x000000000053fb87 pgf90io_close
- 0x000000000053faa3 __hpfio_close
- .text 0x000000000053fcb0 0xc0 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(desc.o)
- 0x000000000053fd10 pghpfio_usw_read
- 0x000000000053fce0 pghpfio_ldr
- 0x000000000053fd28 pghpfio_usw_write
- 0x000000000053fcc8 pghpfio_fmt_write
- 0x000000000053fcb0 pghpfio_fmt_read
- 0x000000000053fcf8 pghpfio_ldw
- 0x000000000053fd58 pghpfio_unf_write
- 0x000000000053fd40 pghpfio_unf_read
- .text 0x000000000053fd70 0xace /usr/pgi/linux86-64/6.0/lib/libpgf90.a(encodefmt.o)
- 0x000000000054081b pgcrf90io_encode_fmtv
- 0x00000000005407f3 pgf90io_encode_fmtv
- 0x00000000005407cc pgcrf90io_encode_fmt
- 0x00000000005407a0 pgf90io_encode_fmt
- *fill* 0x000000000054083e 0x2 90909090
- .text 0x0000000000540840 0x9ba /usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o)
- 0x0000000000540aff __hpfio_errmsg
- 0x0000000000540cb7 __hpfio_eorerr
- 0x0000000000540f05 pgf90io_src_info
- 0x0000000000540f1b pgcrf90io_src_info
- 0x00000000005408e0 __hpfio_error
- 0x0000000000540840 __hpfio_errinit
- 0x00000000005411c5 __hpfio_check_format
- 0x0000000000540b90 __hpfio_eoferr
- *fill* 0x00000000005411fa 0x2 90909090
- .text 0x00000000005411fc 0x2759 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtread.o)
- 0x0000000000541a85 pgf90io_fmt_read_a
- 0x000000000054170c pgcrf90io_fmtr_intern_init
- 0x0000000000541adb pgcrf90io_fmt_read
- 0x0000000000541794 pgcrf90io_fmtr_intern_initv
- 0x000000000054139d pgf90io_fmtr_init
- 0x000000000054181f pgcrf90io_fmtr_intern_inite
- 0x00000000005418c5 __f90io_fmt_read
- 0x00000000005417a5 pgf90io_fmtr_intern_inite
- 0x0000000000543947 pgcrf90io_fmtr_end
- 0x0000000000541833 pgf90io_fmtr_intern_initev
- 0x0000000000541443 pgcrf90io_fmtr_init
- 0x0000000000543939 pgf90io_fmtr_end
- 0x000000000054147a pgf90io_fmtr_initv
- 0x0000000000541ab1 pgf90io_fmt_read64_a
- 0x0000000000541a59 pgf90io_fmt_read
- 0x000000000054171a pgf90io_fmtr_intern_initv
- 0x00000000005418ae pgcrf90io_fmtr_intern_initev
- 0x0000000000541693 pgf90io_fmtr_intern_init
- 0x0000000000541520 pgcrf90io_fmtr_initv
- *fill* 0x0000000000543955 0x3 90909090
- .text 0x0000000000543958 0x2390 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtwrite.o)
- 0x0000000000543bb7 pgcrf90io_fmtw_init
- 0x0000000000543b14 pgf90io_fmtw_init
- 0x0000000000543edd pgf90io_fmtw_intern_inite
- 0x000000000054419c pgcrf90io_fmt_write
- 0x0000000000543e31 pgf90io_fmtw_intern_initv
- 0x0000000000543ebb pgcrf90io_fmtw_intern_initv
- 0x0000000000544177 pgf90io_fmt_write64_a
- 0x0000000000544152 pgf90io_fmt_write_a
- 0x0000000000545ccc pgf90io_fmtw_end
- 0x0000000000543c8f pgcrf90io_fmtw_initv
- 0x0000000000543f92 pgf90io_fmtw_intern_initev
- 0x0000000000543e12 pgcrf90io_fmtw_intern_init
- 0x0000000000543bec pgf90io_fmtw_initv
- 0x000000000054412d pgf90io_fmt_write
- 0x0000000000543d88 pgf90io_fmtw_intern_init
- 0x0000000000545cda pgcrf90io_fmtw_end
- 0x0000000000543f6a pgcrf90io_fmtw_intern_inite
- 0x000000000054401f pgcrf90io_fmtw_intern_initev
- 0x000000000054404a __f90io_fmt_write
- .text 0x0000000000545ce8 0x24a /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ftnexit.o)
- 0x0000000000545f11 pgcrf90_pause
- 0x0000000000545df8 pgcrf90_stop
- 0x0000000000545dd7 pgf90_stop
- 0x0000000000545d16 pgcrf90_exit
- 0x0000000000545ce8 pgf90_exit
- 0x0000000000545ee6 pgf90_pause
- *fill* 0x0000000000545f32 0x2 90909090
- .text 0x0000000000545f34 0x1008 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldread.o)
- 0x0000000000546f2e pgcrf90io_ldr_end
- 0x000000000054636b pgcrf90io_ldr
- 0x0000000000546126 pgf90io_ldr_intern_inite
- 0x0000000000546030 pgcrf90io_ldr_init
- 0x0000000000546315 pgf90io_ldr_a
- 0x00000000005460b1 pgf90io_ldr_intern_init
- 0x000000000054618e pgcrf90io_ldr_intern_inite
- 0x000000000054603e f90io_ldr_intern_init
- 0x0000000000546f20 pgf90io_ldr_end
- 0x0000000000545fd7 pgf90io_ldr_init
- 0x0000000000546341 pgf90io_ldr64_a
- 0x0000000000546118 pgcrf90io_ldr_intern_init
- 0x00000000005462e9 pgf90io_ldr
- 0x00000000005461d5 __f90io_ldr
- .text 0x0000000000546f3c 0x918 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldwrite.o)
- 0x000000000054747f pgcrf90io_ldw
- 0x0000000000547127 pgf90io_ldw_intern_init
- 0x0000000000547262 __f90io_ldw
- 0x0000000000547841 pgcrf90io_ldw_end
- 0x000000000054745a pgf90io_ldw64_a
- 0x0000000000547410 pgf90io_ldw
- 0x000000000054723a pgcrf90io_ldw_intern_inite
- 0x00000000005471be pgf90io_ldw_intern_inite
- 0x0000000000547079 pgcrf90io_ldw_init
- 0x0000000000547016 pgf90io_ldw_init
- 0x000000000054782e pgf90io_ldw_end
- 0x0000000000547435 pgf90io_ldw_a
- 0x000000000054719f pgcrf90io_ldw_intern_init
- .text 0x0000000000547854 0xfe8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(open.o)
- 0x0000000000547854 __hpfio_open
- 0x000000000054855b pgf90io_open_cvt
- 0x0000000000548367 pgf90io_open
- 0x0000000000548616 pgcrf90io_open
- 0x0000000000548786 pgcrf90io_open_cvt
- .text 0x000000000054883c 0xfd /usr/pgi/linux86-64/6.0/lib/libpgf90.a(rewind.o)
- 0x000000000054892b pgcrf90io_rewind
- 0x00000000005488e4 pgf90io_rewind
- *fill* 0x0000000000548939 0x3 90909090
- .text 0x000000000054893c 0x1b8f /usr/pgi/linux86-64/6.0/lib/libpgf90.a(unf.o)
- 0x0000000000548e44 pgf90io_unf_read_a
- 0x0000000000548ed8 __f90io_unf_write
- 0x0000000000548bc5 __f90io_unf_read
- 0x0000000000548e6e pgf90io_unf_read64_a
- 0x0000000000549350 pgf90io_byte_write64
- 0x00000000005498d4 __f90io_usw_read
- 0x0000000000549304 pgf90io_unf_write64_a
- 0x000000000054a074 pgf90io_usw_write
- 0x00000000005492da pgf90io_unf_write_a
- 0x0000000000549c06 __f90io_usw_write
- 0x0000000000549bb2 pgf90io_usw_read_a
- 0x0000000000548eba pgf90io_byte_read64
- 0x000000000054936e __f90io_unf_end
- 0x0000000000548e98 pgf90io_byte_read
- 0x000000000054a4bd pgf90io_usw_end
- 0x0000000000548b5e pgf90io_unf_init
- 0x00000000005497c0 __f90io_usw_init
- 0x000000000054986d pgf90io_usw_init
- 0x00000000005497b2 pgf90io_unf_end
- 0x00000000005492b0 pgf90io_unf_write
- 0x000000000054932e pgf90io_byte_write
- 0x0000000000548e1a pgf90io_unf_read
- 0x000000000054a09e pgf90io_usw_write_a
- 0x0000000000549bdc pgf90io_usw_read64_a
- 0x0000000000548983 __f90io_unf_init
- 0x0000000000549b88 pgf90io_usw_read
- 0x000000000054a0c8 pgf90io_usw_write64_a
- 0x000000000054a0f2 __f90io_usw_end
- *fill* 0x000000000054a4cb 0x1 90909090
- .text 0x000000000054a4cc 0x682 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(utils.o)
- 0x000000000054a910 __hpfio_zeropad
- 0x000000000054a4cc __hpfio_alloc_fcb
- 0x000000000054a985 __hpfio_eq_str
- 0x000000000054a586 __hpfio_rwinit
- 0x000000000054a8f1 __hpfio_find_unit
- 0x000000000054a540 __hpfio_free_fcb
- 0x000000000054a9ee __hpfio_swap_bytes
- *fill* 0x000000000054ab4e 0x2 90909090
- .text 0x000000000054ab50 0xb21 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(utilsi64.o)
- 0x000000000054ab50 __hpf_atoxi32
- 0x000000000054ad6b __hpf_atoxi64
- 0x000000000054adaa __hpf_i64toax
- *fill* 0x000000000054b671 0x3 90909090
- .text 0x000000000054b674 0x97f /usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo.o)
- 0x000000000054bd31 pgf90_ptr_calloc
- 0x000000000054b774 pghpf_ptr_offset
- 0x000000000054b7a8 __hpf_alloc
- 0x000000000054ba90 ftn_allocate
- 0x000000000054bdb0 __hpf_dealloc
- 0x000000000054bd88 __hpf_local_allocate
- 0x000000000054bcd3 pgf90_calloc
- 0x000000000054b6be __hpf_ptr_offset
- 0x000000000054bfc3 __hpf_deallocate
- 0x000000000054bb0d pgf90_alloc
- 0x000000000054becd ftn_dealloc
- 0x000000000054bfa7 pgf90_deallocx
- 0x000000000054ba31 ftn_allocated
- 0x000000000054bfdb __hpf_local_deallocate
- 0x000000000054ba6f pgf90_kallocated
- 0x000000000054bee0 pgf90_dealloc
- 0x000000000054bd60 __hpf_allocate
- 0x000000000054b674 __hpf_ptr_aligned
- 0x000000000054b9c7 __hpf_allocated
- 0x000000000054ba50 pgf90_allocated
- 0x000000000054bb0c __f90_allo_term
- 0x000000000054beba ftn_deallocate
- 0x000000000054bd02 pgf90_ptr_alloc
- 0x000000000054bad0 ftn_alloc
- *fill* 0x000000000054bff3 0x1 90909090
- .text 0x000000000054bff4 0x9ad /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o)
- 0x000000000054c8aa __hpf_entry_asend_done
- 0x000000000054c5f2 __hpf_entry_recv
- 0x000000000054c24c pghpf_line_entry
- 0x000000000054c6e0 __hpf_entry_send_done
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- .note 0x000000000000085c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2mpack.o)
- .note 0x0000000000000870 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bswap2.o)
- .note 0x0000000000000884 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chdebug.o)
- .note 0x0000000000000898 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o)
- .note 0x00000000000008ac 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chhetero.o)
- .note 0x00000000000008c0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chtick.o)
- .note 0x00000000000008d4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
- .note 0x00000000000008e8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(queue.o)
- .note 0x00000000000008fc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cmnargs.o)
- .note 0x0000000000000910 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sbcnst2.o)
- .note 0x0000000000000924 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(session.o)
- .note 0x0000000000000938 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
- .note 0x000000000000094c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chcancel.o)
- .note 0x0000000000000960 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(isend.o)
- .note 0x0000000000000974 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(irecv.o)
- .note 0x0000000000000988 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wait.o)
- .note 0x000000000000099c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(test.o)
- .note 0x00000000000009b0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cancel.o)
- .note 0x00000000000009c4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(waitall.o)
- .note 0x00000000000009d8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sendrecv.o)
- .note 0x00000000000009ec 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(testall.o)
- .note 0x0000000000000a00 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(getcount.o)
- .note 0x0000000000000a14 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_commit.o)
- .note 0x0000000000000a28 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_contig.o)
- .note 0x0000000000000a3c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_extent.o)
- .note 0x0000000000000a50 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_free.o)
- .note 0x0000000000000a64 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_ind.o)
- .note 0x0000000000000a78 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_lb.o)
- .note 0x0000000000000a8c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_size.o)
- .note 0x0000000000000aa0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_struct.o)
- .note 0x0000000000000ab4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack_size.o)
- .note 0x0000000000000ac8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack.o)
- .note 0x0000000000000adc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(unpack.o)
- .note 0x0000000000000af0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
- .note 0x0000000000000b04 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(errset.o)
- .note 0x0000000000000b18 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pkutil.o)
- .note 0x0000000000000b2c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(keyvalcreate.o)
- .note 0x0000000000000b40 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(reduce.o)
- .note 0x0000000000000b54 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
- .note 0x0000000000000b68 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_MD.o)
- .note 0x0000000000000b7c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_error.o)
- .note 0x0000000000000b90 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_args.o)
- .note 0x0000000000000ba4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_alloc.o)
- .note 0x0000000000000bb8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_debug.o)
- .note 0x0000000000000bcc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_procgroup.o)
- .note 0x0000000000000be0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_tsr.o)
- .note 0x0000000000000bf4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_mon.o)
- .note 0x0000000000000c08 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_broadcast.o)
- .note 0x0000000000000c1c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2recv.o)
- .note 0x0000000000000c30 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2send.o)
- .note 0x0000000000000c44 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2cancel.o)
- .note 0x0000000000000c58 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbeager.o)
- .note 0x0000000000000c6c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbrndv.o)
- .note 0x0000000000000c80 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chchkdev.o)
- .note 0x0000000000000c94 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chshort.o)
- .note 0x0000000000000ca8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chflow.o)
- .note 0x0000000000000cbc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_hind.o)
- .note 0x0000000000000cd0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dmpipk.o)
--- /dev/null
+#
+# CMake project file for cluster analysis from WHAM for single-chain proteins
+#
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_CLUSTER_WHAM_SRC0
+ arcos.f
+ cartprint.f
+ chainbuild.f
+ contact.f
+ convert.f
+ energy_p_new.F
+ fitsq.f
+ geomout.F
+ hc.f
+ icant.f
+ initialize_p.F
+ intcor.f
+ int_from_cart1.f
+ main_clust.F
+ matmult.f
+ misc.f
+ noyes.f
+ parmread.F
+ pinorm.f
+ probabl.F
+ read_coords.F
+ readpdb.f
+ readrtns.F
+ rescode.f
+ setup_var.f
+ srtclust.f
+ timing.F
+ track.F
+ wrtclust.f
+ work_partition.F
+)
+
+set(UNRES_CLUSTER_WHAM_PP_SRC
+ energy_p_new.F
+ initialize_p.F
+ geomout.F
+ main_clust.F
+ parmread.F
+ probabl.F
+ read_coords.F
+ readrtns.F
+ timing.F
+ track.F
+ work_partition.F
+ proc_proc.c
+)
+
+
+#================================================
+# Set comipiler flags for different sourcefiles
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/inlude_unres " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+ set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+ # Add new gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ # Add old gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
+#=========================================
+# Add MPI preprocessor flags
+#=========================================
+if (UNRES_WITH_MPI)
+ set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
+endif(UNRES_WITH_MPI)
+
+
+#=========================================
+# Apply preprocesor flags to *.F files
+#=========================================
+set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+
+
+#========================================
+# Setting binary name
+#========================================
+set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
+
+#=========================================
+# cinfo.f stupid workaround for cmake
+# - shame on me ]:)
+#=========================================
+#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
+#add_executable(compinfo-wham-m compinfo.c)
+#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
+
+#set(UNRES_CINFO_DIR "${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 compinfo-wham-m )
+#set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+# Set full unres CLUSTER sources
+#=========================================
+set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_SOURCE_DIR}/proc_proc.c)
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
+set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)
+if(UNRES_WITH_MPI)
+ target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a
+target_link_libraries( UNRES_CLUSTER_WHAM_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)
--- /dev/null
+******************************************************************
+*
+* Array dimensions for level-based conformation comparison program:
+*
+* Max. number of conformations in the data set.
+*
+ integer maxconf
+ PARAMETER (MAXCONF=maxstr_proc)
+*
+* Max. number levels of comparison
+*
+ integer maxlevel
+ PARAMETER (MAXLEVEL=3)
+*
+* Max. number of fragments at a given level of comparison
+*
+ integer maxfrag,mmaxfrag
+ PARAMETER (MAXFRAG=30,MMAXFRAG=MAXFRAG*(MAXFRAG+1)/2)
+*
+* Max. number of pieces forming a substructure to be compared
+*
+ integer maxpiece
+ PARAMETER (MAXPIECE=20)
+*
+*******************************************************************
+++ /dev/null
-4c4
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5a6
-> #ifndef ISNAN
-6a8
-> #endif
-83a86,89
-> C
-> C 21/5/07 Calculate local sicdechain correlation energy
-> C
-> call eback_sc_corr(esccor)
-99,125d104
-< C call multibody(ecorr)
-< C
-< C Sum the energies
-< C
-< C scale large componenets
-< c#ifdef SCALE
-< c ecorr5_scal=1000.0
-< c eel_loc_scal=100.0
-< c eello_turn3_scal=100.0
-< c eello_turn4_scal=100.0
-< c eturn6_scal=1000.0
-< c ecorr6_scal=1000.0
-< c#else
-< c ecorr5_scal=1.0
-< c eel_loc_scal=1.0
-< c eello_turn3_scal=1.0
-< c eello_turn4_scal=1.0
-< c eturn6_scal=1.0
-< c ecorr6_scal=1.0
-< c#endif
-< c
-< c ecorr5=ecorr5/ecorr5_scal
-< c eel_loc=eel_loc/eel_loc_scal
-< c eello_turn3=eello_turn3/eello_turn3_scal
-< c eello_turn4=eello_turn4/eello_turn4_scal
-< c eturn6=eturn6/eturn6_scal
-< c ecorr6=ecorr6/ecorr6_scal
-133c112
-< & +wbond*estr
----
-> & +wbond*estr+wsccor*fact(1)*esccor
-141c120
-< & +wbond*estr
----
-> & +wbond*estr+wsccor*fact(1)*esccor
-172c151,152
-< energia(19)=edihcnstr
----
-> energia(19)=esccor
-> energia(20)=edihcnstr
-173a154,160
-> #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
-180a168
-> #endif
-201c189,190
-< & wturn6*fact(5)*gcorr6_turn(j,i)
----
-> & wturn6*fact(5)*gcorr6_turn(j,i)+
-> & wsccor*fact(2)*gsccorc(j,i)
-204c193,194
-< & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)
----
-> & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
-> & wsccor*fact(2)*gsccorx(j,i)
-218c208,209
-< & wturn6*fact(5)*gcorr6_turn(j,i)
----
-> & wturn6*fact(5)*gcorr6_turn(j,i)+
-> & wsccor*fact(2)*gsccorc(j,i)
-221c212,213
-< & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)
----
-> & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
-> & wsccor*fact(1)*gsccorx(j,i)
-224,225d215
-< cd print '(i3,9(1pe12.4))',i,(gvdwc(k,i),k=1,3),(gelc(k,i),k=1,3),
-< cd & (gradc(k,i),k=1,3)
-230d219
-< cd write (iout,*) i,g_corr5_loc(i)
-237a227
-> & +wsccor*fact(1)*gsccor_loc(i)
-240,244d229
-< cd print*,evdw,wsc,evdw2,wscp,ees+evdw1,welec,ebe,wang,
-< cd & escloc,wscloc,etors,wtor,ehpb,wstrain,nss,ebr,etot
-< cd call enerprint(energia(0),fact)
-< cd call intout
-< cd stop
-251c236
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-279c264,265
-< edihcnstr=energia(19)
----
-> esccor=energia(19)
-> edihcnstr=energia(20)
-289c275
-< & edihcnstr,ebr*nss,etot
----
-> & esccor,wsccor*fact(1),edihcnstr,ebr*nss,etot
-308a295
-> & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
-318c305,306
-< & eello_turn6,wturn6*fact(5),edihcnstr,ebr*nss,etot
----
-> & eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
-> & edihcnstr,ebr*nss,etot
-336a325
-> & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
-351c340
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-360a350
-> include 'COMMON.ENEPS'
-368a359,363
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-398a394,395
-> eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
-> eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
-512c509
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-519a517
-> include 'COMMON.ENEPS'
-526a525,529
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-553a557,559
-> eneps_temp(1,ij)=eneps_temp(1,ij)+(e1+a_augm)
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps(itypi,itypj)
-601c607
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-609a616
-> include 'COMMON.ENEPS'
-616a624,628
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-688a701,703
-> eneps_temp(1,ij)=eneps_temp(1,ij)+e1*aux
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+e2*aux/eps(itypi,itypj)
-728c743
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-736a752
-> include 'COMMON.ENEPS'
-742a759,763
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-819a841,843
-> eneps_temp(1,ij)=eneps_temp(1,ij)+aux*e1
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
-859c883
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-867a892
-> include 'COMMON.ENEPS'
-873a899,903
-> do i=1,210
-> do j=1,2
-> eneps_temp(j,i)=0.0d0
-> enddo
-> enddo
-952a983,987
-> eneps_temp(1,ij)=eneps_temp(1,ij)+aux*(e1+e_augm)
-> & /dabs(eps(itypi,itypj))
-> eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
-> c eneps_temp(ij)=eneps_temp(ij)
-> c & +(evdwij+e_augm)/eps(itypi,itypj)
-1035c1070
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1073c1108
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1232c1267
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1415c1450
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1500c1535
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-1683c1718
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2432c2467
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2699c2734
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2810c2845
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2887c2922
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2968c3003
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-2978a3014
-> double precision u(3),ud(3)
-2988,2989c3024,3027
-< estr=AKP*estr
-< c write (iout,*) "estr",estr
----
-> estr=0.5d0*AKP*estr
-> c
-> c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
-> c
-2993,2999c3031,3070
-< diff=vbld(i+nres)-vbldsc0(iti)
-< c write (iout,*) i,iti,vbld(i+nres),vbldsc0(iti),diff,
-< c & AKSC(iti)*diff*diff
-< estr=estr+AKSC(iti)*diff*diff
-< do j=1,3
-< gradbx(j,i)=AKSC(iti)*diff*dc(j,i+nres)/vbld(i+nres)
-< enddo
----
-> 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
-> c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
-> c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
-> estr=estr+uprod/usum
-> do j=1,3
-> gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
-> enddo
-> endif
-3002,3003d3072
-< c write (iout,*) "estr",estr
-< estr=0.5d0*estr
-3005a3075
-> #ifdef CRYST_THETA
-3014c3084
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3244a3315,3509
-> #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 'DIMENSIONS.ZSCOPT'
-> 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
-> c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
-> 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
-> c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
-> c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
-> c call flush(iout)
-> 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
-3252c3517
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3525a3791,4113
-> #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 'DIMENSIONS.ZSCOPT'
-> 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,*) "escloc",escloc
-> if (.not. calc_grad) goto 1
-> #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
-> #endif
-3563c4151
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3611c4199
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3694c4282
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3780c4368
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-3847a4436,4486
-> 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 'DIMENSIONS.ZSCOPT'
-> 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)=gloci
-> enddo
-> return
-> end
-> c------------------------------------------------------------------------------
-4003c4642
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4189c4828
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4498c5137
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4565c5204
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-4942c5581
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5059c5698
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5460c6099
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5597c6236
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5703c6342
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-5890c6529
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-6006c6645
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
-6252c6891
-< include 'sizesclu.dat'
----
-> include 'DIMENSIONS.ZSCOPT'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'sizesclu.dat'
- include "DIMENSIONS.COMPAR"
+c include "DIMENSIONS.COMPAR"
parameter (accur=1.0d-10)
include 'COMMON.GEO'
include 'COMMON.VAR'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'sizesclu.dat'
- include "DIMENSIONS.COMPAR"
+c include "DIMENSIONS.COMPAR"
include 'COMMON.GEO'
include 'COMMON.VAR'
include 'COMMON.LOCAL'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'sizesclu.dat'
- include "DIMENSIONS.COMPAR"
+c include "DIMENSIONS.COMPAR"
include 'COMMON.GEO'
include 'COMMON.VAR'
include 'COMMON.LOCAL'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'sizesclu.dat'
- include "DIMENSIONS.COMPAR"
+c include "DIMENSIONS.COMPAR"
include 'COMMON.GEO'
include 'COMMON.VAR'
include 'COMMON.LOCAL'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'sizesclu.dat'
- include "DIMENSIONS.COMPAR"
+c include "DIMENSIONS.COMPAR"
include 'COMMON.GEO'
include 'COMMON.VAR'
include 'COMMON.LOCAL'
--- /dev/null
+ integer i,j,k,l
+ double precision erij,rij,xj,yj,zj,dxi,dyi,dzi,dxj,dyj,dzj,
+ & chi1,chi2,chi12,chip1,chip2,chip12,alf1,alf2,alf12,om1,om2,om12,
+ & om1om2,chiom1,chiom2,chiom12,chipom1,chipom2,chipom12,eps1,
+ & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2,
+ & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2,
+ & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder,
+ & dsci_inv,dscj_inv,gg
+ common /calc/ erij(3),rij,xj,yj,zj,dxi,dyi,dzi,dxj,dyj,dzj,
+ & chi1,chi2,chi12,chip1,chip2,chip12,alf1,alf2,alf12,om1,om2,om12,
+ & om1om2,chiom1,chiom2,chiom12,chipom1,chipom2,chipom12,eps1,
+ & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2,
+ & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2,
+ & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder,
+ & dsci_inv,dscj_inv,gg(3),i,j
--- /dev/null
+C Change 12/1/95 - common block CONTACTS1 included.
+ integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont
+ double precision facont,gacont
+ common /contacts/ ncont,ncont_ref,icont(2,maxcont),
+ & icont_ref(2,maxcont)
+ common /contacts1/ facont(maxconts,maxres),
+ & gacont(3,maxconts,maxres),
+ & num_cont(maxres),jcont(maxconts,maxres)
+C 12/26/95 - H-bonding contacts
+ common /contacts_hb/
+ & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres),
+ & gacontp_hb3(3,maxconts,maxres),
+ & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres),
+ & gacontm_hb3(3,maxconts,maxres),
+ & gacont_hbr(3,maxconts,maxres),
+ & grij_hb_cont(3,maxconts,maxres),
+ & facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
+ & ees0m(maxconts,maxres),d_cont(maxconts,maxres),
+ & num_cont_hb(maxres),jcont_hb(maxconts,maxres)
+C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole
+C interactions
+C Interactions of pseudo-dipoles generated by loc-el interactions.
+ double precision dip,dipderg,dipderx
+ common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
+ & dipderx(3,5,4,maxconts,maxres)
+C 10/30/99 Added other pre-computed vectors and matrices needed
+C to calculate three - six-order el-loc correlation terms
+ double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,
+ & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,
+ & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der
+ common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres),
+ & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres),
+ & obrot_der(2,maxres),obrot2_der(2,maxres)
+C This common block contains vectors and matrices dependent on a single
+C amino-acid residue.
+ common /precomp1/ Ub2(2,maxres),Ub2der(2,maxres),mu(2,maxres),
+ & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres),
+ & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres),
+ & DtUg2(2,2,maxres),DtUg2der(2,2,maxres),Ctobr(2,maxres),
+ & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(2,maxres)
+C This common block contains vectors and matrices dependent on two
+C consecutive amino-acid residues.
+ double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,
+ & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder
+ common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres),
+ & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres),
+ & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres),
+ & DtUg2EUg(2,2,maxres),DtUg2EUgder(2,2,2,maxres),
+ & Ug2DtEUg(2,2,maxres),Ug2DtEUgder(2,2,2,maxres)
+ double precision costab,sintab,costab2,sintab2
+ common /rotat_old/ costab(maxres),sintab(maxres),
+ & costab2(maxres),sintab2(maxres),muder(2,maxres)
+C This common block contains dipole-interaction matrices and their
+C Cartesian derivatives.
+ double precision a_chuj,a_chuj_der
+ common /dipmat/ a_chuj(2,2,maxconts,maxres),
+ & a_chuj_der(2,2,3,5,maxconts,maxres)
+ double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx,
+ & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx,
+ & AEAb2,AEAb2derg,AEAb2derx
+ common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2),
+ & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2),
+ & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2),
+ & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2),
+ & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2),
+ & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2),
+ & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2),
+ & g_contij(3,2),ekont
--- /dev/null
+ double precision sig_comp,chi_comp,chip_comp,sc_cutoff
+ common /contpar/ sig_comp(ntyp,ntyp),chi_comp(ntyp,ntyp),
+ & chip_comp(ntyp,ntyp),sc_cutoff(ntyp,ntyp)
--- /dev/null
+ double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gvdwpp,
+ & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gvdwx,gradcorr,gradxorr,
+ & gradcorr5,gradcorr6,gel_loc,gcorr3_turn,gcorr4_turn,gcorr6_turn,
+ & gel_loc_loc,gel_loc_turn3,gel_loc_turn4,gel_loc_turn6,gcorr_loc,
+ & g_corr5_loc,g_corr6_loc,gradb,gradbx,gsccorc,gsccorx,gsccor_loc,
+ & gscloc,gsclocx
+ integer nfl,icg
+ logical calc_grad
+ common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres),
+ & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres),
+ & gvdwc(3,maxres),gelc(3,maxres),gvdwpp(3,maxres),
+ & gradx_scp(3,maxres),
+ & gvdwc_scp(3,maxres),ghpbx(3,maxres),ghpbc(3,maxres),
+ & gloc(maxvar,2),gradcorr(3,maxres),gradxorr(3,maxres),
+ & gradcorr5(3,maxres),gradcorr6(3,maxres),
+ & gel_loc(3,maxres),gcorr3_turn(3,maxres),gcorr4_turn(3,maxres),
+ & gcorr6_turn(3,maxres),gradb(3,maxres),gradbx(3,maxres),
+ & gel_loc_loc(maxvar),gel_loc_turn3(maxvar),gel_loc_turn4(maxvar),
+ & gel_loc_turn6(maxvar),gcorr_loc(maxvar),
+ & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres),
+ & gsccorx(3,maxres),gsccor_loc(maxres),
+ & gscloc(3,maxres),gsclocx(3,maxres),nfl,icg,calc_grad
+ double precision derx,derx_turn
+ common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2)
+ double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres),
+ & dZZ_C1tab(3,maxres),dXX_Ctab(3,maxres),dYY_Ctab(3,maxres),
+ & dZZ_Ctab(3,maxres),dXX_XYZtab(3,maxres),dYY_XYZtab(3,maxres),
+ & dZZ_XYZtab(3,maxres)
+ common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab,
+ & dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab
--- /dev/null
+C-----------------------------------------------------------------------
+C The following COMMON block selects the type of the force field used in
+C calculations and defines weights of various energy terms.
+C 12/1/95 wcorr added
+C-----------------------------------------------------------------------
+ double precision wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
+ & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
+ & wturn6,wvdwpp,wbond,weights,scal14,cutoff_corr,delt_corr,
+ & r0_corr
+ integer ipot,n_ene_comp
+ common /ffield/ wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
+ & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
+ & wturn6,wvdwpp,wbond,weights(max_ene),
+ & scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp
+ common /potentials/ potname(5)
+ character*3 potname
+C-----------------------------------------------------------------------
+C wlong,welec,wtor,wang,wscloc are the weight of the energy terms
+C corresponding to side-chain, electrostatic, torsional, valence-angle,
+C and local side-chain terms.
+C
+C IPOT determines which SC...SC interaction potential will be used:
+C 1 - LJ: 2n-n Lennard-Jones
+C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
+C 3 - BP; Berne-Pechukas (angular dependence)
+C 4 - GB; Gay-Berne (angular dependence)
+C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
+C------------------------------------------------------------------------
--- /dev/null
+ integer nbfrag,bfrag,nhfrag,hfrag,bvar_frag,hvar_frag,nhpb0,
+ & nh310frag,h310frag
+ COMMON /c_frag/ nbfrag,bfrag(4,maxres/3),nhfrag,hfrag(2,maxres/3),
+ & nh310frag,h310frag(2,maxres/2)
+ COMMON /frag/ bvar_frag(mxio,6),hvar_frag(mxio,3)
--- /dev/null
+ double precision pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
+ common /geo/ pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
--- /dev/null
+ character*80 titel
+ common /header/ titel
--- /dev/null
+ double precision aa,bb,augm,aad,bad,app,bpp,ael6,ael3
+ integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro,ielstart,
+ & ielend,nscp_gr,iscpstart,iscpend,iatsc_s,iatsc_e,iatel_s,
+ & iatel_e,iatscp_s,iatscp_e,ispp,iscp,expon,expon2
+ common /interact/aa(ntyp,ntyp),bb(ntyp,ntyp),augm(ntyp,ntyp),
+ & aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2),
+ & expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr),
+ & iend(maxres,maxint_gr),itype(maxres),itel(maxres),itypro,
+ & ielstart(maxres),ielend(maxres),nscp_gr(maxres),
+ & iscpstart(maxres,maxint_gr),iscpend(maxres,maxint_gr),
+ & iatsc_s,iatsc_e,iatel_s,iatel_e,iatscp_s,iatscp_e,ispp,iscp
+C 12/1/95 Array EPS included in the COMMON block.
+ double precision eps,sigma,sigmaii,rs0,chi,chip,chip0,alp,signa0,
+ & sigii,sigma0,rr0,r0,r0e,r0d,rpp,epp,elpp6,elpp3,eps_scp,rscp,
+ & eps_orig
+ common /body/eps(ntyp,ntyp),sigma(ntyp,ntyp),sigmaii(ntyp,ntyp),
+ & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),chip0(ntyp),alp(ntyp),
+ & sigma0(ntyp),sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),
+ & r0d(ntyp,2),rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),
+ & eps_scp(20,2),rscp(20,2),eps_orig(ntyp,ntyp)
+c 12/5/03 modified 09/18/03 Bond stretching parameters.
+ double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
+ integer nbondterm
+ common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
+ & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),
+ & distchainmax,nbondterm(ntyp)
--- /dev/null
+ double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
+ & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2,
+ & vbl_cis,vbl0,vbld_inv
+ integer nlob,loc_start,loc_end,ithet_start,ithet_end,
+ & iphi_start,iphi_end
+C Parameters of the virtual-bond-angle probability distribution
+ common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
+ & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
+ & sigc0(ntyp)
+C Parameters of ab initio-derived potential of virtual-bond-angle bending
+ integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
+ & ithetyp(ntyp1),nntheterm
+ double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
+ & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
+ & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
+ & maxthetyp1),
+ & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
+ & maxthetyp1)
+ common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+ & ffthet,
+ & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
+ & ndouble,nntheterm
+C Parameters of the side-chain probability distribution
+ common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
+ & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+ & nlob(ntyp1)
+C Virtual-bond lenghts
+ common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
+ common /indices/ loc_start,loc_end,ithet_start,ithet_end,
+ & iphi_start,iphi_end
+C Inverses of the actual virtual bond lengths
+ common /invlen/ vbld_inv(maxres2)
--- /dev/null
+ double precision tolf,rtolf
+ integer maxfun,maxmin
+ common /minimm/ tolf,rtolf,maxfun,maxmin
--- /dev/null
+ character*3 restyp
+ character*1 onelet
+ common /names/ restyp(ntyp+1),onelet(ntyp+1)
+ character*10 ename,wname
+ integer nprint_ene,print_order
+ common /namterm/ ename(max_ene),wname(max_ene),nprint_ene,
+ & print_order(max_ene)
--- /dev/null
+ double precision ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,dhpb,
+ & forcon,weidis
+ integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end
+ common /sbridge/ ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,ns,nss,
+ & nfree,iss(maxss)
+ common /links/ dhpb(maxdim),forcon(maxdim),ihpb(maxdim),
+ & jhpb(maxdim),nhpb
+ common /restraints/ weidis
+ common /links_split/ link_start,link_end
--- /dev/null
+C Parameters of the SCCOR term
+ double precision v1sccor,v2sccor
+ integer nterm_sccor
+ common/torsion/v1sccor(maxterm_sccor,20,20),
+ & v2sccor(maxterm_sccor,20,20),
+ & nterm_sccor
--- /dev/null
+C Parameters of the SC rotamers (local) term
+ double precision sc_parmin
+ common/scrot/sc_parmin(maxsccoef,20)
--- /dev/null
+ DOUBLE PRECISION BATIME,TIMLIM,STIME,PREVTIM,SAFETY,RSTIME
+ INTEGER WhatsUp,ndelta
+ logical cutoffviol,cutoffeval,llocal
+ COMMON/TIME1/STIME,TIMLIM,BATIME,PREVTIM,SAFETY,RSTIME
+ COMMON/STOPTIM/WhatsUp,ndelta,cutoffviol,cutoffeval,llocal
+ double precision t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,
+ & t_gviol,t_map,t_alamap,t_betamap
+ integer n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,
+ & n_map,n_alamap,n_betamap
+ common /timing/ t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,
+ & t_gviol,t_map,t_alamap,t_betamap,
+ & n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,
+ & n_map,n_alamap,n_betamap
--- /dev/null
+ integer ndih_constr,idih_constr(maxdih_constr)
+ integer ndih_nconstr,idih_nconstr(maxdih_constr)
+ double precision phi0(maxdih_constr),drange(maxdih_constr),ftors
+ common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
+ & ndih_nconstr,idih_nconstr
--- /dev/null
+C Torsional constants of the rotation about virtual-bond dihedral angles
+ double precision v1,v2,vlor1,vlor2,vlor3,v0
+ integer itortyp,ntortyp,nterm,nlor,nterm_old
+ common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
+ & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+ & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
+ & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),
+ & nlor(maxtor,maxtor),nterm_old
+C 6/23/01 - constants for double torsionals
+ double precision v1c,v1s,v2c,v2s
+ integer ntermd_1,ntermd_2
+ common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
+ & v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
+ & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
+ & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
+ & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+C 9/18/99 - added Fourier coeffficients of the expansion of local energy
+C surface
+ double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
+ integer nloctyp
+ common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
+ & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
+ & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+ double precision b
+ common /fourier1/ b(13,maxtor)
--- /dev/null
+ common /vectors/ uy(3,maxres),uz(3,maxres),
+ & uygrad(3,3,2,maxres),uzgrad(3,3,2,maxres)
+
--- /dev/null
+ double precision ww,ww0,ww_low,ww_up,ww_orig,x_orig,
+ & epp_low,epp_up,rpp_low,rpp_up,elpp6_low,elpp6_up,elpp3_low,
+ & elpp3_up,b_low,b_up,epscp_low,epscp_up,rscp_low,rscp_up,
+ & x_up,x_low,xm,xm1,xm2,epss_low,epss_up,epsp_low,epsp_up
+ integer imask,mask_elec,mask_fourier,mod_fourier,mask_scp,indz,iw,
+ & nsingle_sc,npair_sc,ityp_ssc,ityp_psc
+ logical mod_other_params,mod_elec,mod_scp,mod_side
+ common /chujec/ ww(max_ene),ww0(max_ene),ww_low(max_ene),
+ & ww_up(max_ene),ww_orig(max_ene),x_orig(max_paropt),
+ & epp_low(2,2),epp_up(2,2),rpp_low(2,2),rpp_up(2,2),
+ & elpp6_low(2,2),elpp6_up(2,2),elpp3_low(2,2),elpp3_up(2,2),
+ & b_low(13,3),b_up(13,3),x_up(max_paropt),x_low(max_paropt),
+ & epscp_low(0:20,2),epscp_up(0:20,2),rscp_low(0:20,2),
+ & rscp_up(0:20,2),epss_low(ntyp),epss_up(ntyp),epsp_low(nntyp),
+ & epsp_up(nntyp),
+ & xm(max_paropt,0:maxprot),xm1(max_paropt,0:maxprot),
+ & xm2(max_paropt,0:maxprot),
+ & imask(max_ene),nsingle_sc,npair_sc,ityp_ssc(ntyp),
+ & ityp_psc(2,nntyp),mask_elec(2,2,4),
+ & mask_fourier(13,3),
+ & mask_scp(0:20,2,2),mod_other_params,mod_fourier(0:3),
+ & mod_elec,mod_scp,mod_side,indz(maxbatch+1,maxprot),iw(max_ene)
+++ /dev/null
-pgf90 -C -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/include -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -C -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/include initialize_p.F
-pgf90 -C -g main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o setup_var.o -L/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib -lmpich -lpmpich -m -o /users/adam/ZSCOREZ/bin/unres_clustMD_MPI
-Archive member included because of file (symbol)
-
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(abortf.o)
- work_partition.o (mpi_abort_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allgatherf.o)
- read_coords.o (mpi_allgather_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bcastf.o)
- probabl.o (mpi_bcast_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_rankf.o)
- main_clust.o (mpi_comm_rank_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_sizef.o)
- main_clust.o (mpi_comm_size_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dup_fnf.o)
- main_clust.o (mpi_dup_fn_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalizef.o)
- main_clust.o (mpi_finalize_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(gathervf.o)
- main_clust.o (mpi_gatherv_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initf.o)
- main_clust.o (mpi_init_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(null_copyfnf.o)
- main_clust.o (mpi_null_copy_fn_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(null_del_fnf.o)
- main_clust.o (mpi_null_delete_fn_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(recvf.o)
- read_coords.o (mpi_recv_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sendf.o)
- read_coords.o (mpi_send_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtickf.o)
- main_clust.o (mpi_wtick_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtimef.o)
- main_clust.o (mpi_wtime_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(farg.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initf.o) (mpir_iargc_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_F_TRUE)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfcmn.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (mpir_init_fcm_)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(mperror.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initf.o) (MPIR_Error)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(send.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sendf.o) (MPI_Send)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(recv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(recvf.o) (MPI_Recv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (MPIR_Free_perm_type)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(abort.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(abortf.o) (MPI_Abort)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(init.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initf.o) (MPI_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(init.o) (MPIR_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalizef.o) (MPI_Finalize)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(errorstring.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(mperror.o) (MPI_Error_string)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Init_dtes)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(errfree.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Errhandler_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtime.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtimef.o) (MPI_Wtime)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtick.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtickf.o) (MPI_Wtick)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(nerrmsg.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(send.o) (MPIR_Err_setmsg)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(msgqdllloc.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Msg_queue_export)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(util_hbt.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_HBT_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(ptrcvt.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_PointerPerm)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (MPIR_BsendRelease)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(keyval_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (MPI_Keyval_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(attr_getval.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (MPI_Attr_get)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(attr_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Attr_create_tree)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(attr_putval.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o) (MPI_Attr_put)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(group_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Group_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(group_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_CreateGroup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Comm_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_rank.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_rankf.o) (MPI_Comm_rank)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_name_put.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPI_Comm_set_name)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_size.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_sizef.o) (MPI_Comm_size)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Comm_make_coll)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(context_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_free.o) (MPIR_Context_dealloc)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dup_fn.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dup_fnf.o) (MPIR_dup_fn)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(barrier.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Barrier)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bcast.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bcastf.o) (MPI_Bcast)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(gatherv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(gathervf.o) (MPI_Gatherv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allgather.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allgatherf.o) (MPI_Allgather)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allreduce.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(context_util.o) (PMPI_Allreduce)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(global_ops.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_MAXF)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(opfree.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (PMPI_Op_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(oputil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Op_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(inter_fns.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPIR_inter_collops)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPIR_intra_collops)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_scan.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (MPIR_intra_Scan)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(topo_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Topology_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(statusc2f.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(recvf.o) (MPI_Status_c2f)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (p4_proc_info)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (bm_start)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_rm.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (rm_start)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_util.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (net_setup_anon_listener)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_cr.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (create_remote_processes)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_conn.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (handle_connection_interrupt)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_sr.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (socket_close_conn)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_list.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (listener)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_secure.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_cr.o) (start_slave)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(usc.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (usc_init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPID_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(send.o) (MPID_SendDatatype)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hrecv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(recv.o) (MPID_RecvDatatype)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2pack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o) (MPID_Msg_rep)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2mpack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o) (MPID_PackMessage)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bswap2.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2pack.o) (MPID_Type_swap_copy)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chdebug.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o) (MPID_DEBUG_FILE)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o) (MPID_CH_InitMsgPass)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chhetero.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Init_hetero)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chtick.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wtick.o) (MPID_CH_Wtick)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_P4_Init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(queue.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(finalize.o) (MPID_Dump_queues)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cmnargs.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPID_ArgSqueeze)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sbcnst2.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPID_SBinit)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(session.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o) (MPID_Process_group_init)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_PacketFlowSetup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chcancel.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_FinishCancelPackets)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(isend.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Isend)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(irecv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Irecv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wait.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Wait)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(test.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Test)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cancel.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Cancel)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(waitall.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Waitall)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sendrecv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPI_Sendrecv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(testall.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(test.o) (PMPI_Testall)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(getcount.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Get_count)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_commit.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o) (MPI_Type_commit)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_contig.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o) (MPI_Type_contiguous)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_extent.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_scan.o) (MPI_Type_extent)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_free.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_free)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_ind.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_indexed)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_lb.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_scan.o) (MPI_Type_lb)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_size.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Type_size)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_struct.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o) (MPI_Type_struct)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack_size.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Pack_size)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bsendutil2.o) (MPI_Pack)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(unpack.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Unpack)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o) (MPIR_Breakpoint)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(errset.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(comm_util.o) (MPI_Errhandler_set)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pkutil.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2pack.o) (MPIR_Unpack)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(keyvalcreate.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(topo_util.o) (MPI_Keyval_create)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(reduce.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o) (PMPI_Reduce)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (p4_global)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_MD.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (MD_initmem)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_error.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (p4_error)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_args.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (process_args)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_alloc.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o) (alloc_local_bm)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_debug.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (p4_dprintf)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_procgroup.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_args.o) (p4_alloc_procgroup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_tsr.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o) (p4_recv)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_mon.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_tsr.o) (p4_moninit)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_broadcast.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o) (p4_broadcastx)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2recv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hrecv.o) (MPID_IrecvContig)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2send.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o) (MPID_SendContig)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2cancel.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cancel.o) (MPID_SendCancel)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbeager.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Eagerb_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbrndv.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Rndvb_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chchkdev.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Check_incoming)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chshort.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o) (MPID_CH_Short_setup)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chflow.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbeager.o) (MPID_DebugFlow)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_hind.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_ind.o) (PMPI_Type_hindexed)
-/usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dmpipk.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pkutil.o) (MPIR_Pack_Hvector)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o)
- main_clust.o (pgf90io_close)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(desc.o)
- readpdb.o (pghpfio_fmt_read)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(encodefmt.o)
- main_clust.o (pgf90io_encode_fmt)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o) (__hpfio_errinit)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtread.o)
- readrtns.o (pgf90io_fmtr_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtwrite.o)
- main_clust.o (pgf90io_fmtw_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ftnexit.o)
- /usr/pgi/linux86-64/6.0/lib/f90main.o (pgf90_exit)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldread.o)
- readrtns.o (pgf90io_ldr_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldwrite.o)
- main_clust.o (pgf90io_ldw_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(open.o)
- main_clust.o (pgf90io_open)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(pgifiodf.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o) (pghpfio)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(rewind.o)
- misc.o (pgf90io_rewind)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(unf.o)
- main_clust.o (pgf90io_unf_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(utils.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o) (__hpfio_alloc_fcb)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(utilsi64.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtread.o) (__hpf_atoxi64)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo.o)
- parmread.o (pgf90_alloc)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o)
- main_clust.o (pghpf_function_entry)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(close.o) (__hpf_status_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio_hpf.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(desc.o) (__hpfio_main)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o) (__hpf_abort)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(malloc.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo.o) (__hpf_malloc_without_abort)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(ptr.o)
- main_clust.o (pgf90_subchk)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(rdst.o)
- main_clust.o (pgf90_template1)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(rw.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_rrecvl)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(version.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_print_version)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(xfer.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio_hpf.o) (__hpf_getgbuf)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(stat_linux.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_setarg)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo_i8.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__f90_allo_term_i8)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(assign.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldread.o) (__hpfio_assign)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtconv.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldwrite.o) (__f90io_conv_buf)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtgetnum.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ldread.o) (__hpfio_getnum)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(fpcvt.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtconv.o) (__hpfio_ecvt)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(atol.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_strtol)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(defs.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ptr.o) (f90DummyGenBlockPtr)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(dist.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(hpfio_hpf.o) (__hpf_describe_replication)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(comm.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(dist.o) (pghpf_comm_start)
-/usr/pgi/linux86-64/6.0/lib/libpgf90.a(copy.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(dist.o) (pghpf_comm_copy)
-/usr/pgi/linux86-64/6.0/lib/libpgf90_rpm1.a(init_rpm1.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_abortx)
-/usr/pgi/linux86-64/6.0/lib/libpgf90_rpm1.a(xfer_rpm1.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(rw.o) (__hpf_erecv)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(cnfg.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtread.o) (__hpfio_cnfg_)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(bcopy.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ptr.o) (__hpf_bcopy)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(bcopys.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(rdst.o) (__hpf_bcopysl)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(buffer.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__hpf_zopen)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(chn1t1.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(copy.o) (__hpf_chn_1to1)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(encodefmt.o) (__hpf_size_of)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(cprof.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_prof_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(cprof2.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_prof_arecv)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(genlist.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf902.a(chn1t1.o) (__hpf_initndx)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(hand.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90_rpm1.a(init_rpm1.o) (__hpf_sethand)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(stat.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_stat_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(trace.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_trac_init)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(trace2.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o) (__hpf_trac_arecv)
-/usr/pgi/linux86-64/6.0/lib/libpgf902.a(xfer_heap_dum.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(malloc.o) (__hpf_sbrk)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(dacos.o)
- arcos.o (__mth_i_dacos)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(ftncharsup.o)
- readrtns.o (ftn_str_copy)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(flush3f.o)
- main_clust.o (flush_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(getenv3f.o)
- readrtns.o (getenv_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(fdate3f.o)
- geomout.o (fdate_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(getarg3f.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(farg.o) (getarg_)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(cvt.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fpcvt.o) (ecvt)
-/usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(utils3f.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(getenv3f.o) (__fstr2cstr)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(open.o) (__fio_eq_str)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(pgifiodf.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o) (pgi_fio)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(error.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o) (__fio_error)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(ftnexit.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(error.o) (ftn_exit)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(open.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(utils.o) (__fio_open)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(close.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(ftnexit.o) (__fio_close)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(cnfg.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(open.o) (__fio_cnfg_)
-/usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(pgdummy.o)
- /usr/pgi/linux86-64/6.0/lib/libpgftnrtl.a(error.o) (__PC_DOS)
-/usr/lib64/libc_nonshared.a(elf-init.oS)
- /usr/lib64/crt1.o (__libc_csu_init)
-/usr/lib64/libc_nonshared.a(atexit.oS)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (atexit)
-/usr/pgi/linux86-64/6.0/lib/libnspgc.a(pgdbg_utils.o)
- main_clust.o (__pgdbg_stub)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(mthi64.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(utilsi64.o) (__utl_i_add64)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dpowi.o)
- parmread.o (__mth_i_dpowi)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dfloatuk.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o) (__mth_i_dfloatuk)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dint.o)
- timing.o (__mth_i_dint)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(pgstdinit.o)
- /usr/pgi/linux86-64/6.0/lib/f90main.o (__pgio_environ)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(mpmalloc.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90rtl.a(ftncharsup.o) (_mp_malloc)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(rtcrit.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(ftnexit.o) (_mp_bcs_stdio)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(pgtempnam.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf902.a(cnfg.o) (__pgio_tempnam)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(va_arg.o)
- /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(mperror.o) (__builtin_va_gparg1)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(pgargs.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o) (__pgio_get_argv)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dsincosp.o)
- chainbuild.o (__mth_i_dsin)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(dtan.o)
- energy_p_new.o (__mth_i_dtan)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(datan.o)
- initialize_p.o (__mth_i_datan)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(fastmath.o)
- srtclust.o (__fmth_i_dlog)
-/usr/pgi/linux86-64/6.0/lib/libpgc.a(crit_dum.o)
- /usr/pgi/linux86-64/6.0/lib/libpgf90.a(allo.o) (_mp_p)
-/usr/lib64/libc_nonshared.a(fstat.oS)
- /usr/pgi/linux86-64/6.0/lib/libpgc.a(pgstdinit.o) (fstat)
-
-Allocating common symbols
-Common symbol size file
-
-__P4LEN 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-MPIR_I_DOUBLE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-fnames_ 0xf03 main_clust.o
-torsion_ 0xfd8 initialize_p.o
-__hpf_zmem 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-MPI_FLOAT_INT_var 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_debug_cl 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-total_pack_unacked 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
-contacts_ 0xbb88 readrtns.o
-contacts_hb_ 0xd973f8 readrtns.o
-stoptim_ 0x4 main_clust.o
-execer_mynodenum 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_LONG_LONG_INT
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_Op_errno 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(global_ops.o)
-p4_global 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_true_log4 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-logging_flag 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-rotat_old_ 0x2ee0 readrtns.o
-minimm_ 0x18 initialize_p.o
-p4_remote_debug_level
- 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPI_SHORT_INT_var 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-execer_mastport 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-restraints_ 0x8 initialize_p.o
-csaunits_ 0x30 main_clust.o
-execer_numtotnodes 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-execer_masthost 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-geo_ 0x40 main_clust.o
-stretch_ 0x150 main_clust.o
-procgroup_file 0x100 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPID_recvs 0x20 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(queue.o)
-mpi_data_ 0x23c main_clust.o
-contacts1_ 0x2258f8 readrtns.o
-previous_ 0x895a1c4 track.o
-MPIR_I_LB 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-csafiles_ 0xc00 main_clust.o
-rm_outfile_head 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_PACKED 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPID_byte_order 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chhetero.o)
-MPIR_real4_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-mpipriv_ 0x24 main_clust.o
-__hpf_mask_log4 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-varref_ 0x2710 main_clust.o
-MPI_LONG_INT_var 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-calcthet_ 0x9c energy_p_new.o
-__hpf_mask_int1 0x1 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-indices_ 0x18 chainbuild.o
-sserver_port 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_errhandlers 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-locel_ 0x208 energy_p_new.o
-listener_info 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-refstruct_ 0x2f1c main_clust.o
-whoami_p4 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-pghpf_me_ 0x4 main_clust.o
-__hpf_shifts 0x88 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_I_LONG_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_LONG_DOUBLE_INT
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_entry_mflag 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(entry.o)
-__hpf_test 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(defs.o)
-sccalc_ 0x28 energy_p_new.o
-MPIR_debug_s 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-kutas_ 0x4 energy_p_new.o
-precomp2_ 0x17700 readrtns.o
-MPIR_I_2COMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-body_ 0x6c00 main_clust.o
-execer_myhost 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__P4FROM 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-ffield_ 0x15c initialize_p.o
-MPIR_rhandles 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-MPIR_I_2DOUBLE_PRECISION
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-torcnstr_ 0x1780 energy_p_new.o
-interact_ 0x5f64 main_clust.o
-MPIR_I_COMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-derivat_ 0x30864c initialize_p.o
-MPIR_hbt_els 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(util_hbt.o)
-MPIR_debug_c 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-__hpf_np2 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-__hpf_tids 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-__argv_save 0x8 /usr/pgi/linux86-64/6.0/lib/libpgc.a(pgargs.o)
-MPIR_I_INTEGER 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__hpf_true_log1 0x1 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-precomp1_ 0x16760 readrtns.o
-MPIR_shandles 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-clu_ 0x45fb0fc main_clust.o
-var_ 0x5600 main_clust.o
-envar_fortranopt 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(error.o)
-peptbond_ 0x28 chainbuild.o
-__hpf_ioproc 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-p4_debug_level 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_mask_log 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_I_SHORT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_mask_int4 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_I_DOUBLE_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-invlen_ 0xfa0 chainbuild.o
-free_ 0xc main_clust.o
-__hpf_tcpus 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-p4_local 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_quiet 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-MPIR_int1_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__hpf_true_log8 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_debug_sqel 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-__P4GLOBALTYPE 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-MPI_DOUBLE_INT_var 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-__hpf_pario 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-links_split_ 0x8 initialize_p.o
-deriv_loc_ 0x1e0 initialize_p.o
-execer_starting_remotes
- 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_debug_qh 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-links_ 0x1e4 initialize_p.o
-__f90io_conv_buf 0x60 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(fmtconv.o)
-__ftn_32in64_ 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(utilsi64.o)
-MPIR_I_LONG_DOUBLE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-srutu_ 0x4 energy_p_new.o
-MPIR_I_DOUBLE_PRECISION
- 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__argc_save 0x4 /usr/pgi/linux86-64/6.0/lib/libpgc.a(pgargs.o)
-MPIR_fdtels 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-__hpf_mask_int8 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_All_communicators
- 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-MPIR_I_REAL 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-pghpf_0l_ 0x20 main_clust.o
-diploc_ 0x3938 readrtns.o
-__hpf_lcpu 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-__hpf_mask_log1 0x1 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-thetas_ 0x960 chainbuild.o
-p4_myname_in_procgroup
- 0x40 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_LOGICAL 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-MPI_LONG_DOUBLE_INT_var
- 0x10 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_debug_q 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-MPIR_hbts 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(util_hbt.o)
-MPIR_debug_sq 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
-ch_debug_buf 0x80 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-header_ 0x50 main_clust.o
-rotat_ 0xbb80 readrtns.o
-__hpf_mask_int2 0x2 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-local_domain 0x64 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-__hpf_heapz 0x8 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-pghpf_0_ 0x10 main_clust.o
-__hpf_mask_log2 0x2 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-time1_ 0x28 main_clust.o
-MPIR_I_2DOUBLE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_UB 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-calc_ 0x1f0 energy_p_new.o
-MPIR_I_2DCOMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__hpf_debug 0x4 /usr/pgi/linux86-64/6.0/lib/libpgf90.a(initpar.o)
-execer_id 0x84 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-vectors_ 0x14820 energy_p_new.o
-tty_orig 0x12 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_secure.o)
-sbridge_ 0x74 initialize_p.o
-MPIR_I_2FLOAT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPID_MyWorldRank 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-MPIR_I_2INTEGER 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-__P4TYPE 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
-cntrl_ 0x44 main_clust.o
-MPIR_int4_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-p4_rm_rank 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_tid 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-MPIR_real8_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-MPIR_I_DCOMPLEX 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-pghpf_lineno_ 0x4 main_clust.o
-clu1_ 0x898ed84 main_clust.o
-execer_mynumprocs 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-parfiles_ 0xa00 main_clust.o
-MPIR_I_FLOAT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPID_MyWorldSize 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
-hand_start_remotes 0x4 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-MPIR_I_2INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-rotmat_ 0x11940 main_clust.o
-MPIR_I_BYTE 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-dipint_ 0x206cc80 readrtns.o
-pghpf_np_ 0x4 main_clust.o
-p4_brdcst_info 0x18 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
-fourier_ 0x344 initialize_p.o
-__hpf_true_log2 0x2 /usr/pgi/linux86-64/6.0/lib/libpgf902.a(const.o)
-MPIR_qels 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initutil.o)
-MPIR_I_CHAR 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_FLOAT_INT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_int2_dte 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initfutil.o)
-MPIR_dtes 0x8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-iounits_ 0x5c main_clust.o
-history_ 0x1d4d4 track.o
-MPIR_I_USHORT 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
-MPIR_I_UCHAR 0xa8 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(initdte.o)
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- .note 0x0000000000000618 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(context_util.o)
- .note 0x000000000000062c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dup_fn.o)
- .note 0x0000000000000640 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(barrier.o)
- .note 0x0000000000000654 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bcast.o)
- .note 0x0000000000000668 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(gatherv.o)
- .note 0x000000000000067c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allgather.o)
- .note 0x0000000000000690 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(allreduce.o)
- .note 0x00000000000006a4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(global_ops.o)
- .note 0x00000000000006b8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(opfree.o)
- .note 0x00000000000006cc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(oputil.o)
- .note 0x00000000000006e0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(inter_fns.o)
- .note 0x00000000000006f4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_fns_new.o)
- .note 0x0000000000000708 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(intra_scan.o)
- .note 0x000000000000071c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(topo_util.o)
- .note 0x0000000000000730 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(statusc2f.o)
- .note 0x0000000000000744 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_utils.o)
- .note 0x0000000000000758 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_bm.o)
- .note 0x000000000000076c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_rm.o)
- .note 0x0000000000000780 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_util.o)
- .note 0x0000000000000794 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_cr.o)
- .note 0x00000000000007a8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_conn.o)
- .note 0x00000000000007bc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_sr.o)
- .note 0x00000000000007d0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_sock_list.o)
- .note 0x00000000000007e4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_secure.o)
- .note 0x00000000000007f8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(usc.o)
- .note 0x000000000000080c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2init.o)
- .note 0x0000000000000820 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hsend.o)
- .note 0x0000000000000834 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2hrecv.o)
- .note 0x0000000000000848 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2pack.o)
- .note 0x000000000000085c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2mpack.o)
- .note 0x0000000000000870 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(bswap2.o)
- .note 0x0000000000000884 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chdebug.o)
- .note 0x0000000000000898 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chinit.o)
- .note 0x00000000000008ac 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chhetero.o)
- .note 0x00000000000008c0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chtick.o)
- .note 0x00000000000008d4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4priv.o)
- .note 0x00000000000008e8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(queue.o)
- .note 0x00000000000008fc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cmnargs.o)
- .note 0x0000000000000910 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sbcnst2.o)
- .note 0x0000000000000924 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(session.o)
- .note 0x0000000000000938 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chpackflow.o)
- .note 0x000000000000094c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chcancel.o)
- .note 0x0000000000000960 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(isend.o)
- .note 0x0000000000000974 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(irecv.o)
- .note 0x0000000000000988 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(wait.o)
- .note 0x000000000000099c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(test.o)
- .note 0x00000000000009b0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(cancel.o)
- .note 0x00000000000009c4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(waitall.o)
- .note 0x00000000000009d8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(sendrecv.o)
- .note 0x00000000000009ec 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(testall.o)
- .note 0x0000000000000a00 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(getcount.o)
- .note 0x0000000000000a14 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_commit.o)
- .note 0x0000000000000a28 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_contig.o)
- .note 0x0000000000000a3c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_extent.o)
- .note 0x0000000000000a50 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_free.o)
- .note 0x0000000000000a64 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_ind.o)
- .note 0x0000000000000a78 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_lb.o)
- .note 0x0000000000000a8c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_size.o)
- .note 0x0000000000000aa0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_struct.o)
- .note 0x0000000000000ab4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack_size.o)
- .note 0x0000000000000ac8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pack.o)
- .note 0x0000000000000adc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(unpack.o)
- .note 0x0000000000000af0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(debugutil.o)
- .note 0x0000000000000b04 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(errset.o)
- .note 0x0000000000000b18 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(pkutil.o)
- .note 0x0000000000000b2c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(keyvalcreate.o)
- .note 0x0000000000000b40 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(reduce.o)
- .note 0x0000000000000b54 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_globals.o)
- .note 0x0000000000000b68 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_MD.o)
- .note 0x0000000000000b7c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_error.o)
- .note 0x0000000000000b90 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_args.o)
- .note 0x0000000000000ba4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_alloc.o)
- .note 0x0000000000000bb8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_debug.o)
- .note 0x0000000000000bcc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_procgroup.o)
- .note 0x0000000000000be0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_tsr.o)
- .note 0x0000000000000bf4 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_mon.o)
- .note 0x0000000000000c08 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(p4_broadcast.o)
- .note 0x0000000000000c1c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2recv.o)
- .note 0x0000000000000c30 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2send.o)
- .note 0x0000000000000c44 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(adi2cancel.o)
- .note 0x0000000000000c58 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbeager.o)
- .note 0x0000000000000c6c 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chbrndv.o)
- .note 0x0000000000000c80 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chchkdev.o)
- .note 0x0000000000000c94 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chshort.o)
- .note 0x0000000000000ca8 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(chflow.o)
- .note 0x0000000000000cbc 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(type_hind.o)
- .note 0x0000000000000cd0 0x14 /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh/lib/libmpich.a(dmpipk.o)
set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
endif(UNRES_WITH_MPI)
+#=========================================
# Apply preprocesor flags to *.F files
+#=========================================
set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
projects / unres.git / commitdiff