X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FCMakeLists.txt;h=3fa4bc823b9e1e79b908c51f485c1075b0c19cd8;hb=91b9f78d94b96277537615722323ebe03cc0a014;hp=fd62a89e7ac5b06a0bab5d7430dda66b3458515f;hpb=1a2fa7f9c1e5cb97c4cd9adef9b745dfd01e93df;p=unres4.git diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt index fd62a89..3fa4bc8 100644 --- a/source/unres/CMakeLists.txt +++ b/source/unres/CMakeLists.txt @@ -8,60 +8,60 @@ enable_language (Fortran) # Set source file lists for different compilation flags #================================ set(UNRES_MD_SRC0 - data/names.f90 - data/io_units.f90 - data/calc_data.f90 - data/compare_data.f90 - data/control_data.f90 - data/CSA_data.f90 - data/energy_data.f90 - data/geometry_data.f90 - data/map_data.f90 - data/MCM_data.f90 - data/MD_data.f90 - data/MPI_data.f90 - data/REMD_data.f90 - data/comm_local.f90 - prng_32.f90 - math.f90 - random.f90 - geometry.f90 - io_base.f90 - energy.f90 - check_bond.f90 + data/names.F90 + data/io_units.F90 + data/calc_data.F90 + data/compare_data.F90 + data/control_data.F90 + data/CSA_data.F90 + data/energy_data.F90 + data/geometry_data.F90 + data/map_data.F90 + data/MCM_data.F90 + data/MD_data.F90 + data/MPI_data.F90 + data/REMD_data.F90 + data/comm_local.F90 + prng_32.F90 + math.F90 + random.F90 + geometry.F90 + io_base.F90 + energy.F90 + check_bond.F90 control.F90 - MPI.f90 - regularize.f90 + MPI.F90 + regularize.F90 compare.F90 - map.f90 - muca_md.f90 - MCM_MD.f90 - io.f90 - MREMD.f90 - CSA.f90 - unres.f90 - MD.f90 - REMD.f90 + map.F90 + muca_md.F90 + MCM_MD.F90 + io.F90 + MREMD.F90 + CSA.F90 + unres.F90 + MD.F90 + REMD.F90 ) if(UNRES_NEWGRAD) set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} - fdisy.f90 fdiag.f90 machpd.f90 + fdisy.F90 fdiag.F90 machpd.F90 quindibisectok.F90 quindet2ok.F90) endif() set(UNRES_MD_SRC1 - data/minim_data.f90 + data/minim_data.F90 ) set(UNRES_MD_SRC2 - minim.f90 - md_calc.f90 + minim.F90 + md_calc.F90 ) set(UNRES_MD_SRC3 - io_config.f90 + io_config.F90 ) @@ -70,9 +70,10 @@ set(UNRES_MD_SRC3 #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set (CMAKE_Fortran_FLAGS_RELEASE " ") - set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ") - set(FFLAGS0 "-fpp -c -O3 -ip " ) -# set(FFLAGS0 "-CB -g -ip -fpp" ) + set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback") +# set(FFLAGS0 "-fpp -c -CB -g -ip " ) + set(FFLAGS0 "-O3 -g -ip -fpp -mcmodel=large" ) +# set(FFLAGS0 "-O0 -CB -CA -g" ) set(FFLAGS1 "-fpp -c -O " ) set(FFLAGS2 "-fpp -c -g -CA -CB ") set(FFLAGS3 "-fpp -c -g -O0 " ) @@ -110,6 +111,10 @@ if(UNRES_MD_FF STREQUAL "GAB" ) elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +elseif(UNRES_MD_FF STREQUAL "NEWCORR") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" ) + #========================================= # Settings for 4P force field @@ -119,8 +124,10 @@ elseif(UNRES_MD_FF STREQUAL "4P") endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_NEWGRAD) - set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ") +# set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ") +set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END") endif() +# set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ") #========================================= @@ -143,7 +150,7 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") -elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") +elseif (Fortran_COMPILER_NAME STREQUAL "pgF90") set(CPPFLAGS "${CPPFLAGS} -DPGI") FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) @@ -184,15 +191,15 @@ else(UNRES_WITH_MPI) endif(UNRES_WITH_MPI) #========================================= -# cinfo.f90 workaround for cmake +# cinfo.F90 workaround for cmake #========================================= # get the current date TODAY(DATE) -# generate cinfo.f90 +# generate cinfo.F90 -set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90") +set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90") FILE(WRITE ${CINFO} -"! CMake generated file cinfo.f90 +"! CMake generated file cinfo.F90 subroutine cinfo use io_units write(iout,*)'++++ Compile info ++++' @@ -213,12 +220,12 @@ FILE(APPEND ${CINFO} end ") # add include path -set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}") +set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}") #========================================= # Set full unres MD sources #========================================= -set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 ) +set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 ) set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) #========================================= @@ -501,6 +508,7 @@ if(NOT UNRES_WITH_MPI) if(UNRES_MD_FF STREQUAL "GAB") add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 ) endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_MD_FF STREQUAL "E0LL2Y") @@ -520,6 +528,7 @@ else(NOT UNRES_WITH_MPI) if(UNRES_MD_FF STREQUAL "GAB") add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 ) endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_MD_FF STREQUAL "E0LL2Y") @@ -537,4 +546,6 @@ else(NOT UNRES_WITH_MPI) endif(UNRES_MD_FF STREQUAL "E0LL2Y") endif(NOT UNRES_WITH_MPI) + +