X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2FCMakeLists.txt;h=261d5420c5f2b70c2f202050ff146040a4bb4354;hb=da1552041e34e20b5bebe76e13d9f8717fcc8914;hp=f7609d5bd296dbd3861c1eb71255b3f768d95c0e;hpb=c02ab80467e87b98e75cb60ebe41914e4a4caa64;p=unres.git diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index f7609d5..261d542 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -1,5 +1,5 @@ # -# CMake project file for UNRES with MD for single chains +# CMake project file for UNRES CSA version # enable_language (Fortran) @@ -7,25 +7,98 @@ enable_language (Fortran) #================================ # Set source file lists #================================ -set(UNRES_CSA_SRC0 unres_csa.F arcos.f cartprint.f chainbuild.F convert.f - initialize_p.F matmult.f parmread.F gen_rand_conf.F - printmat.f pinorm.f randgens.f rescode.f intcor.f timing.F - misc.f intlocal.f cartder.F checkder_p.F econstr_local.F - minimize_p.F sumsld.f cored.f rmdd.f readpdb.F - fitsq.f - contact.f djacob.f - MP.F prng_32.F banach.f rmsd.F elecont.f sc_move.F - local_move.f intcartderiv.F - int_to_cart.f test.F ) +set(UNRES_CSA_SRC0 + arcos.f + banach.f + bank.F + cartder.F + cartprint.f + chainbuild.F + checkder_p.F + contact.f + convert.f + cored.f + csa.F + dfa.F + diff12.f + distfit.f + djacob.f + econstr_local.F + elecont.f + energy_p_new_barrier.F + fitsq.f + gen_rand_conf.F + geomout_min.F + gradient_p.F + indexx.f + initialize_p.F + intcartderiv.F + intcor.f + intlocal.f + int_to_cart.f + local_move.f + matmult.f + minimize_p.F + minim_jlee.F + minim_mult.F + misc.f + MP.F + newconf.F + parmread.F + pinorm.f + printmat.f + prng_32.F + randgens.f + ran.f + readpdb.F + readrtns_csa.F + refsys.f + rescode.f + rmdd.f + rmsd.F + sc_move.F + shift.F + sumsld.f + test.F + timing.F + TMscore_subroutine.f + together.F + unres_csa.F +) set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F ) -set(UNRES_CSA_PP_SRC cartder.F chainbuild.F checkder_p.F econstr_local.F - energy_p_new_barrier.F gen_rand_conf.F - gradient_p.F initialize_p.F intcartderiv.F - minimize_p.F MP.F parmread.F prng_32.F q_measure1.F q_measure3.F - readpdb.F rmsd.F sc_move.F test.F timing.F - unresi_csa.F ) +set(UNRES_CSA_PP_SRC + bank.F + cartder.F + chainbuild.F + checkder_p.F + csa.F + dfa.F + econstr_local.F + energy_p_new_barrier.F + gen_rand_conf.F + geomout_min.F + gradient_p.F + initialize_p.F + intcartderiv.F + minimize_p.F + minim_jlee.F + minim_mult.F + MP.F + newconf.F + parmread.F + prng_32.F + readpdb.F + readrtns_csa.F + rmsd.F + sc_move.F + shift.F + test.F + timing.F + together.F + unres_csa.F +) #================================================ @@ -38,63 +111,83 @@ 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 "-c -I. " ) - set(FFLAGS1 "-c -g -I. " ) - set(FFLAGS2 "-c -I. ") - #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) - set(FFLAGS3 "-c -I. " ) + 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} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} ) -#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) -#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) +set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) +set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) +set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= -# Settings for GAB force field +# Settings for CSA force fields #========================================= -if(UNRES_FF STREQUAL "GAB" ) - # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - elseif (Fortran_COMPILER_NAME STREQUAL "f95") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") +if(UNRES_CSA_FF STREQUAL "CASP3" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" ) +elseif(UNRES_CSA_FF STREQUAL "ALPHA") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "BETA") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "ALPHABETA") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "CASP5") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "3P") + 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") #========================================= -# Settings for E0LL2Y force field +# System specific flags #========================================= -elseif(UNRES_FF STREQUAL "E0LL2Y") - # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + set(CPPFLAGS "${CPPFLAGS} -DLINUX") +endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= +# Compiler specific flags +#========================================= -endif(UNRES_FF STREQUAL "GAB") +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 "${CPPFLAGS} -DG77") +endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= # Add MPI preprocessor flags -if (UNRES_WITH_MPI) - set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") -endif(UNRES_WITH_MPI) +#========================================= +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} ) @@ -103,138 +196,224 @@ set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== # Setting binary name #======================================== -if(UNRES_WITH_MPI) - # binary with mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") -else(UNRES_WITH_MPI) - # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") -endif(UNRES_WITH_MPI) +set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe") #========================================= -# cinfo.f stupid workaround for cmake -# - shame on me ]:) +# cinfo.f workaround for CMake #========================================= -set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) -add_executable(compinfo-csa compinfo.c) -set_target_properties(compinfo-csa PROPERTIES OUTPUT_NAME compinfo) - -set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" ) -add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f - COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f - COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS - COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true - DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ) -set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) +# get the current date +TODAY(DATE) +# generate cinfo.f + +set(CINFO "${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 ${UNRES_PATCH}' +") + +CINFO_FORMAT(${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}" ) #========================================= -# Set full unres MD sources +# Set full unres CSA sources #========================================= -set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) - - +set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f ) #========================================= # Build the binary #========================================= add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} ) set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN}) - -#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) +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) -if(UNRES_WITH_MPI) - target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} ) -endif(UNRES_WITH_MPI) +target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} ) # link libxdrf.a #target_link_libraries( ${UNRES_BIN} xdrf ) #========================================= +# Install Path +#========================================= +install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA) + + +#========================================= # TESTS #========================================= -#-- Copy all the data files from the test directory into the source directory -#SET(UNRES_TEST_FILES -# ala10.inp -# ) +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} ) -#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}) +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_csa_4P.sh #========================================= -# Generate data test files + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.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=$DD/bond.parm +export THETPAR=$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=$DD/rotcorr_AM1.parm +export SCCORPAR=$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_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 +) + + #========================================= -# test_single_ala.sh +# test_csa_E0LL2Y.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_E0LL2Y.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_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=$DD/rotcorr_AM1.parm -#export PATTERN=$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 -#") - -#========================================= -# ala10.inp -#========================================= - -#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp -#"ala10 unblocked -#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT -#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & -#reset_moment=1000 reset_vel=1000 MDPDB -#WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & -#WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & -#WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & -#WVDWPP=0.11371 WHPB=1.00000 & -#CUTOFF=7.00000 WCORR4=0.00000 -#12 -#XAAAAAAAAAAX -# 0 -# 0 -# 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 -# 90.0000 90.0000 -# 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 -# 180.0000 -# 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 -# 110.0000 110.0000 -# -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 -# -120.0000 -120.0000 -#") +echo CTEST_FULL_OUTPUT +$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 tests -# 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)