X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=21e07a23c125442abc1e944be5355263948c7508;hb=5464a69bec1071f24a02d91a6c4483c3ace66c04;hp=ecc2d6c60e6dc68228c87067ebc122769379fe3e;hpb=db6e754dd69eabe7d97fe6a183b989e7d5a0db21;p=unres.git diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index ecc2d6c..21e07a2 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -4,60 +4,156 @@ 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 + prng_32.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 + ssMD.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 + proc_proc.c +) #================================================ # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") - set(FFLAGS0 "-c -ip -w" ) - set(FFLAGS1 "-c -w -g -d2 -CA -CB" ) - set(FFLAGS2 "-c -w -g -00 ") + 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 "-c -w -ipo " ) + set(FFLAGS3 "-w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - set(FFLAGS0 "-c -I. " ) - set(FFLAGS1 "-c -g -I. " ) - set(FFLAGS2 "-c -I. ") + set(FFLAGS0 "-std=legacy -I. " ) + set(FFLAGS1 "-std=legacy -g -I. " ) + set(FFLAGS2 "-std=legacy -I. ") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) - set(FFLAGS3 "-c -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_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} ) @@ -68,41 +164,63 @@ 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" ) +elseif(UNRES_MD_FF STREQUAL "4P") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= +# System specific flags +#========================================= +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + set(CPPFLAGS "${CPPFLAGS} -DLINUX") +endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") -endif(UNRES_FF STREQUAL "GAB") +#========================================= +# Compiler specific flags +#========================================= +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 "${CPPFLAGS} -DG77") +elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") + set(CPPFLAGS "${CPPFLAGS} -DPGI") + FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + +#========================================= # Add MPI preprocessor flags +#========================================= if (UNRES_WITH_MPI) set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") endif(UNRES_WITH_MPI) +#========================================= +# 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_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) @@ -111,50 +229,74 @@ 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_${UNRES_FF}.exe") + set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") + set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") endif(UNRES_WITH_MPI) #========================================= -# cinfo.f stupid workaround for cmake -# - shame on me ]:) +# cinfo.f workaround for cmake #========================================= -set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) -add_executable(compinfo compinfo.c) -set(UNRES_CINFO_DIR "${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 ") + +# add 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(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) - +set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f ) #========================================= # Build the binary #========================================= -add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} ) -#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) +add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} ) +set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN}) +set_property(TARGET UNRES_BIN-MD 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} ${MPIF_LIBRARIES} ) + target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} ) endif(UNRES_WITH_MPI) # link libxdrf.a #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") -target_link_libraries( ${UNRES_BIN} xdrf ) +target_link_libraries( UNRES_BIN-MD xdrf ) + +#========================================= +# Install Path +#========================================= +install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) #========================================= # TESTS @@ -181,12 +323,12 @@ target_link_libraries( ${UNRES_BIN} xdrf ) # test_single_ala.sh #========================================= -FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh "#!/bin/sh export POT=GB export PREFIX=ala10 #----------------------------------------------------------------------------- -UNRES_BIN=${UNRES_BIN} +UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond.parm @@ -198,21 +340,31 @@ 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 -export SCCORPAR=$DD/rotcorr_AM1.parm +export SCCORPAR=$DD/sccor_pdb_shelly.dat 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 #========================================= file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp "ala10 unblocked -SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT +SEED=-1111333 MD ONE_LETTER rescale_mode=2 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 & @@ -232,12 +384,218 @@ XAAAAAAAAAAX -120.0000 -120.0000 ") +if(UNRES_MD_FF STREQUAL "E0LL2Y") + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + + + +#========================================= +# test_prota_E0LL2Y.sh +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh +"#!/bin/sh +export POT=GB +export FGPROCS=$2 +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=$DD/rotamers_AM1_aura.10022007.parm +export TORPAR=$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=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCPPAR=$DD/scp.parm +export SCCORPAR=$DD/sccor_am1_pawel.dat +export THETPARPDB=$DD/thetaml.5parm +export ROTPARPDB=$DD/scgauss.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +echo CTEST_FULL_OUTPUT +$UNRES_BIN +./prota_unres_energy_check.sh $1 ${UNRES_BIN} +") + +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +# MESSAGE (STATUS "${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() + + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh +"#!/bin/sh +export POT=GB +export FGPROCS=$2 +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=$DD/rotamers_AM1_aura.10022007.parm +export TORPAR=$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=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCPPAR=$DD/scp.parm +export SCCORPAR=$DD/sccor_am1_pawel.dat +export THETPARPDB=$DD/thetaml.5parm +export ROTPARPDB=$DD/scgauss.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +echo CTEST_FULL_OUTPUT +${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file +./prota_unres_energy_check.sh $1 ${UNRES_BIN} +") + +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_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_MD_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 ) + + if(UNRES_MD_FF STREQUAL "GAB") + add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + endif(UNRES_MD_FF STREQUAL "GAB") + + if(UNRES_MD_FF STREQUAL "E0LL2Y") + add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) + add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) + add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 ) + add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) + add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 ) + add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 ) + add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 ) + add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 ) + add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 ) + add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 ) + endif(UNRES_MD_FF STREQUAL "E0LL2Y") + +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 ) + endif(UNRES_MD_FF STREQUAL "GAB") + + if(UNRES_MD_FF STREQUAL "E0LL2Y") + add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 ) + add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) + add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) + add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 ) + add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) + add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 ) + add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 ) + add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 ) + add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 ) + add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 ) + add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 ) + add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 ) + endif(UNRES_MD_FF STREQUAL "E0LL2Y") endif(NOT UNRES_WITH_MPI)