X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2FCMakeLists.txt;h=4b3eb49cc330eaa0141073d1e3353660d1293e57;hb=6f0e7ef07e02a56fff97df63bd7f07d4b6fb50ce;hp=0fcc200b46b37365e97a9ea04426b742ea8ab8c5;hpb=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git

diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index 0fcc200..4b3eb49 100644
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -96,9 +96,13 @@ set(UNRES_WHAM_M_PP_SRC
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" ) 
+  set(FFLAGS0 "-mcmodel=medium -shared-intel  -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" ) 
+  set(FFLAGS0 "-std=legacy -mcmodel=medium -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+  set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
+else ()
+  set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )   
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -106,16 +110,32 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 # Add MPI compiler flags
 #=========================================
 if(UNRES_WITH_MPI)
-  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
 #=========================================
-# WHAM preprocesor flags
+#  Settings for GAB force field
 #=========================================
+if(UNRES_MD_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+#=========================================
+# Additional flags
+#=========================================
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN") 
 
 #=========================================
 # System specific flags
@@ -137,6 +157,11 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
+  FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+  list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
+  set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -160,30 +185,37 @@ set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLA
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get date
+# get the current date  
 TODAY(DATE)
-# getenerate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+# generate cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'Force field: ${UNRES_MD_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
 # set include paths
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}"  )
 
@@ -197,99 +229,100 @@ set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f p
 #=========================================
 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
-
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
 #=========================================
 # Link libraries
 #=========================================
 # link MPI library (libmpich.a)  
-target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
+target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 # link libxdrf.a 
 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
 
+
 #=========================================
-# TESTS 
+# Install Path
 #=========================================
+install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
 
-#-- 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
+# TESTS 
 #=========================================
 
-#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
-#"#!/bin/sh
-#export POT=GB
-#export PREFIX=ala10
+#  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+  if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
+     MESSAGE (STATUS "LAM MPI library detected")
+     set (boot_lam "-boot")
+  else()
+     set (boot_lam "")
+  endif()
+
+  if (UNRES_SRUN)
+   set (np "-n")
+   set (mpiexec "srun")
+  elseif(UNRES_MPIRUN)
+   set (np "-np")
+   set (mpiexec "mpirun")
+  else()
+   set (np "-np")
+   set (mpiexec "mpiexec")
+  endif()
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=$1
 #-----------------------------------------------------------------------------
-#UNRES_BIN=./${UNRES_BIN}
+WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_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
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
-#$UNRES_BIN
-#")
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
+./wham_check.sh $1 
+")
+
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh 
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-#=========================================
-#  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)
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+    add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")