X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2FCMakeLists.txt;h=3caa35681ccd1c55435317df0ff9d7f46cebc170;hb=f4fee4f336542f1e52bca12b8d97c42f60156b5d;hp=6a2b415b4a32baff74cae4211084d561ee141dbb;hpb=f0a01c480adb9f6bbf79ceab9d670ce784afa896;p=unres.git diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index 6a2b415..3caa356 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -176,6 +176,10 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") +elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") + set(CPPFLAGS "${CPPFLAGS} -DPGI") + FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + list(APPEND UNRES_CSA_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= @@ -321,6 +325,69 @@ FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh ) 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_csa_E0LL2Y.sh +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.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=$DD/bond_AM1.parm +export THETPAR=$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 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_E0LL2Y.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) +endif(UNRES_CSA_FF STREQUAL "E0LL2Y") + + + # Add tests # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}") @@ -331,9 +398,27 @@ endif(UNRES_CSA_FF STREQUAL "4P") 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 ) + 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") +