X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCMakeLists.txt;h=e4c3c0897948e265a42f63f491147c7ad7e4f239;hb=5f3214b3b9cd011afb780bcaecdf4b4f95bcbbac;hp=4251303addc0216fc86e0e79b44c4550be845fc2;hpb=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index 4251303..e4c3c08 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -5,11 +5,6 @@ enable_language (Fortran) #================================ -# build the xdrf library -#================================ -#add_subdirectory(xdrf) - -#================================ # Set source file lists #================================ set(UNRES_MDM_SRC0 @@ -71,6 +66,7 @@ set(UNRES_MDM_SRC0 permut.F pinorm.f printmat.f + prng_32.F q_measure.F ran.f randgens.f @@ -93,15 +89,9 @@ set(UNRES_MDM_SRC0 timing.F together.F unres.F + ssMD.F ) -if (Fortran_COMPILER_NAME STREQUAL "ifort") - set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f ) -else() - set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F ) -endif (Fortran_COMPILER_NAME STREQUAL "ifort") - - set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) set(UNRES_MDM_PP_SRC @@ -139,6 +129,7 @@ set(UNRES_MDM_PP_SRC newconf.f parmread.F permut.F + prng_32.F q_measure1.F q_measure3.F q_measure.F @@ -174,23 +165,21 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-ip -w" ) set(FFLAGS1 "-w -g -d2 -CA -CB" ) set(FFLAGS2 "-w -g -00 ") - #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - set(FFLAGS0 "-I. " ) - set(FFLAGS1 "-g -I. " ) - set(FFLAGS2 "-I. ") - #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) - set(FFLAGS3 "-I. " ) + set(FFLAGS0 "-std=legacy -I. " ) + set(FFLAGS1 "-std=legacy -g -I. " ) + set(FFLAGS2 "-std=legacy -I. ") + set(FFLAGS3 "-std=legacy -I. " ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") # Add MPI compiler flags if(UNRES_WITH_MPI) - set(FFLAGS0 "${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_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} ) @@ -246,7 +235,9 @@ if (UNRES_WITH_MPI) endif(UNRES_WITH_MPI) +#========================================= # add 64-bit specific preprocessor flags +#========================================= if (architektura STREQUAL "64") set(CPPFLAGS "${CPPFLAGS} -DAMD64") endif (architektura STREQUAL "64") @@ -265,10 +256,10 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" ) #======================================== if(UNRES_WITH_MPI) # binary with mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") + set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") + set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") endif(UNRES_WITH_MPI) #========================================= @@ -277,22 +268,29 @@ endif(UNRES_WITH_MPI) # 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,*)'MD 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 ") + + # add include path set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}") @@ -306,8 +304,7 @@ set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DI #========================================= add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} ) set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN}) - -#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) +set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) #========================================= @@ -315,13 +312,18 @@ set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN}) #========================================= # link MPI library (libmpich.a) if(UNRES_WITH_MPI) - target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} ) + target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} ) endif(UNRES_WITH_MPI) # link libxdrf.a #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") target_link_libraries( UNRES_BIN-MD-M xdrf ) #========================================= +# Install Path +#========================================= +install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) + +#========================================= # TESTS #=========================================