X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=568af70789181dc1ba1f1501e1705ef221991e52;hb=adbdde721155499f92e80e5e6cee0b5d9723a65a;hp=32d86c26b2893cf9bac22f5e91142c7cd45aac6f;hpb=55d75fc5211f284fc032dbb7fbb0fb6eff427a10;p=unres.git diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 32d86c2..568af70 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -4,36 +4,141 @@ enable_language (Fortran) -#================================ -# build the xdrf library -#================================ -add_subdirectory(xdrf) #================================ # Set source file lists #================================ -set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f - initialize_p.F matmult.f readrtns.F parmread.F gen_rand_conf.F - printmat.f map.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 geomout.F readpdb.F regularize.F - thread.F fitsq.f mcm.F mc.F bond_move.f refsys.f check_sc_distr.f - check_bond.f contact.f djacob.f eigen.f blas.f add.f entmcm.F - minim_mcmf.F MP.F compare_s1.F prng_32.F banach.f rmsd.F elecont.f dihed_cons.F sc_move.F - local_move.f intcartderiv.F lagrangian_lesyng.F stochfric.F kinetic_lesyng.f MD_A-MTS.F moments.f - int_to_cart.f surfatom.f sort.f muca_md.f MREMD.F rattle.F gauss.f energy_split-sep.F - q_measure.F gnmr1.f test.F ) - -set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) - -set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.F econstr_local.F - energy_p_new_barrier.F energy_p_new-sep_barrier.F energy_split-sep.F entmcm.F gen_rand_conf.F - geomout.F gradient_p.F initialize_p.F intcartderiv.F lagrangian_lesyng.F mc.F mcm.F MD_A-MTS.F - minimize_p.F minim_mcmf.F MP.F MREMD.F parmread.F prng_32.F q_measure1.F q_measure3.F q_measure.F - rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F - unres.F ) +set(UNRES_MD_SRC0 + add.f + arcos.f + banach.f + blas.f + bond_move.f + cartder.F + cartprint.f + check_sc_distr.f + check_bond.f + chainbuild.F + checkder_p.F + compare_s1.F + contact.f + convert.f + cored.f + dihed_cons.F + djacob.f + econstr_local.F + eigen.f + elecont.f + energy_split-sep.F + entmcm.F + fitsq.f + gauss.f + gen_rand_conf.F + geomout.F + gnmr1.f + intcartderiv.F + initialize_p.F + int_to_cart.f + intcor.f + intlocal.f + kinetic_lesyng.f + lagrangian_lesyng.F + local_move.f + map.f + matmult.f + mc.F + mcm.F + MD_A-MTS.F + minimize_p.F + minim_mcmf.F + misc.f + moments.f + MP.F + MREMD.F + muca_md.f + parmread.F + pinorm.f + printmat.f + q_measure.F + randgens.f + rattle.F + readpdb.F + readrtns.F + refsys.f + regularize.F + rescode.f + rmdd.f + rmsd.F + sc_move.F + sort.f + stochfric.F + sumsld.f + surfatom.f + test.F + timing.F + thread.F + unres.F +) + +if(Fortran_COMPILER_NAME STREQUAL "ifort") + set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) +else() + set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F ) +endif (Fortran_COMPILER_NAME STREQUAL "ifort") +set(UNRES_MD_SRC3 + energy_p_new_barrier.F + energy_p_new-sep_barrier.F + gradient_p.F ) + +set(UNRES_MD_PP_SRC + cartder.F + chainbuild.F + checkder_p.F + compare_s1.F + dihed_cons.F + econstr_local.F + energy_p_new_barrier.F + energy_p_new-sep_barrier.F + energy_split-sep.F + entmcm.F + gen_rand_conf.F + geomout.F + gradient_p.F + initialize_p.F + intcartderiv.F + lagrangian_lesyng.F + mc.F + mcm.F + MD_A-MTS.F + minimize_p.F + minim_mcmf.F + MP.F + MREMD.F + parmread.F + q_measure1.F + q_measure3.F + q_measure.F + rattle.F + readpdb.F + readrtns.F + regularize.F + rmsd.F + sc_move.F + stochfric.F + test.F + thread.F + timing.F + unres.F + proc_proc.c +) + + +if(NOT Fortran_COMPILER_NAME STREQUAL "ifort") + set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F) +endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort") + #================================================ # Set comipiler flags for different sourcefiles #================================================ @@ -68,41 +173,50 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= -if(UNRES_FF STREQUAL "GAB" ) +if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${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") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) #========================================= # Settings for E0LL2Y force field #========================================= -elseif(UNRES_FF STREQUAL "E0LL2Y") +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +endif(UNRES_MD_FF STREQUAL "GAB") + +#========================================= +# System specific flags +#========================================= +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) +#========================================= # Apply preprocesor flags to *.F files +#========================================= set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) @@ -111,10 +225,10 @@ set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== if(UNRES_WITH_MPI) # binary with mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") endif(UNRES_WITH_MPI) #========================================= @@ -130,7 +244,7 @@ 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 ) + DEPENDS compinfo-md ) set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= @@ -139,7 +253,6 @@ set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) - #========================================= # Build the binary #========================================= @@ -148,6 +261,7 @@ set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN}) #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) + #========================================= # Link libraries #========================================= @@ -184,7 +298,7 @@ target_link_libraries( UNRES_BIN-MD xdrf ) # test_single_ala.sh #========================================= -FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh "#!/bin/sh export POT=GB export PREFIX=ala10 @@ -207,6 +321,16 @@ export PATTERN=$DD/patterns.cart $UNRES_BIN ") +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + + + #========================================= # ala10.inp #========================================= @@ -215,7 +339,7 @@ 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 +reset_moment=1000 reset_vel=1000 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 & @@ -239,8 +363,13 @@ XAAAAAAAAAAX # Add tests if(NOT UNRES_WITH_MPI) - + add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) +else(NOT UNRES_WITH_MPI) + + + add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpirun -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + endif(NOT UNRES_WITH_MPI)