X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2FCMakeLists.txt;h=3caa35681ccd1c55435317df0ff9d7f46cebc170;hb=f4fee4f336542f1e52bca12b8d97c42f60156b5d;hp=8ee5798c70cacec4502c0ac8e4452ce5f2b7ea99;hpb=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index 8ee5798..3caa356 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -18,7 +18,7 @@ set(UNRES_CSA_SRC0 contact.f convert.f cored.f - csa.f + csa.F dfa.F diff12.f distfit.f @@ -52,6 +52,7 @@ set(UNRES_CSA_SRC0 ran.f readpdb.F readrtns_csa.F + refsys.f rescode.f rmdd.f rmsd.F @@ -63,6 +64,7 @@ set(UNRES_CSA_SRC0 TMscore_subroutine.f together.F unres_csa.F + gnmr1.f ) set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F ) @@ -72,6 +74,7 @@ set(UNRES_CSA_PP_SRC cartder.F chainbuild.F checkder_p.F + csa.F dfa.F econstr_local.F energy_p_new_barrier.F @@ -109,20 +112,19 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-c -w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - set(FFLAGS0 "-cpp -c -I. ") - set(FFLAGS1 "-cpp -c -g -I. " ) - set(FFLAGS2 "-cpp -c -I. ") - #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) + set(FFLAGS0 "-std=legacy -cpp -c -I. ") + set(FFLAGS1 "-std=legacy -cpp -c -g -I. " ) + set(FFLAGS2 "-std=legacy -cpp -c -I. ") set(FFLAGS3 "-cpp -c -I. " ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") # Add MPI compiler flags if(UNRES_WITH_MPI) - set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}") + set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}") + set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}") + set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}") + set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}") endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) @@ -135,19 +137,23 @@ set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= if(UNRES_CSA_FF STREQUAL "CASP3" ) - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_TOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMOMENT" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" ) elseif(UNRES_CSA_FF STREQUAL "ALPHA") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "BETA") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "ALPHABETA") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "CASP5") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) elseif(UNRES_CSA_FF STREQUAL "3P") - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) elseif(UNRES_CSA_FF STREQUAL "4P") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) +elseif(UNRES_CSA_FF STREQUAL "GAB" ) set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) endif(UNRES_CSA_FF STREQUAL "CASP3") #========================================= @@ -170,6 +176,10 @@ 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_CSA_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= @@ -177,6 +187,13 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") +#========================================= +# add 64-bit specific preprocessor flags +#========================================= +if (architektura STREQUAL "64") + set(CPPFLAGS "${CPPFLAGS} -DAMD64") +endif (architektura STREQUAL "64") + # Apply preprocesor flags to *.F files set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) @@ -184,30 +201,37 @@ set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== # Setting binary name #======================================== -set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe") +set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe") #========================================= # cinfo.f workaround for CMake #========================================= -# get current time +# get the current date TODAY(DATE) # generate cinfo.f -FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f + +set(CINFO "${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,*)'CSA Force field: ${UNRES_CSA_FF}' - write(iout,*)'++++ End of compile info ++++' - return - end ") + +CINFO_FORMAT(${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 path set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" ) @@ -221,100 +245,180 @@ set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DI #========================================= add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} ) set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN}) - -#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) +set_property(TARGET UNRES_BIN-CSA 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_BIN-CSA ${MPIF_LIBRARIES} ) +target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} ) # link libxdrf.a #target_link_libraries( ${UNRES_BIN} xdrf ) #========================================= -# TESTS +# Install Path #========================================= +install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA) -#-- 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 +# TESTS +#========================================= + +if(UNRES_CSA_FF STREQUAL "4P") + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + + #========================================= -# test_single_ala.sh +# test_csa_4P.sh #========================================= -#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh -#"#!/bin/sh -#export POT=GB -#export PREFIX=ala10 +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh +"#!/bin/sh +export POT=GB +export FGPROCS=1 +export PREFIX=$1 #----------------------------------------------------------------------------- -#UNRES_BIN=./${UNRES_BIN} +UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${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 +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.4P5_iter33_3r +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 #export SCCORPAR=$DD/rotcorr_AM1.parm -#export PATTERN=$DD/patterns.cart +export SCCORPAR=$DD/sccor_am1_pawel.dat +export SCPPAR=$DD/scp.parm +export PATTERN=$DD/patterns.cart +export PRINT_PARM=NO #----------------------------------------------------------------------------- -#$UNRES_BIN -#") +echo CTEST_FULL_OUTPUT +$UNRES_BIN +./csa_energy_check.sh $1 +") + +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) +endif(UNRES_CSA_FF STREQUAL "4P") + +if(UNRES_CSA_FF STREQUAL "E0LL2Y") + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + #========================================= -# ala10.inp +# test_csa_E0LL2Y.sh #========================================= -#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 -#") +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh +"#!/bin/sh +export POT=GB +export FGPROCS=1 +export PREFIX=$1 +#----------------------------------------------------------------------------- +UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} +#----------------------------------------------------------------------------- +DD=${CMAKE_SOURCE_DIR}/PARAM +export BONDPAR=$DD/bond_AM1.parm +export THETPAR=$DD/theta_abinitio.parm +export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm +export THETPARPDB=$DD/thetaml.5parm +export ROTPARPDB=$DD/scgauss.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/scinter_$POT.parm +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 +#export SCCORPAR=$DD/rotcorr_AM1.parm +export SCCORPAR=$DD/sccor_am1_pawel.dat +export SCPPAR=$DD/scp.parm +export PATTERN=$DD/patterns.cart +export PRINT_PARM=NO +#----------------------------------------------------------------------------- +echo CTEST_FULL_OUTPUT +$UNRES_BIN +./csa_energy_check.sh $1 +") + +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) +endif(UNRES_CSA_FF STREQUAL "E0LL2Y") + # Add tests -#if(NOT UNRES_WITH_MPI) - -# add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) +# MESSAGE (STATUS "${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() + + +if(UNRES_CSA_FF STREQUAL "4P") + add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P ) + add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P ) +endif(UNRES_CSA_FF STREQUAL "4P") + +if(UNRES_CSA_FF STREQUAL "E0LL2Y") + add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa ) + add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local ) +endif(UNRES_CSA_FF STREQUAL "E0LL2Y") -#endif(NOT UNRES_WITH_MPI)