From: Adam Liwo Date: Sun, 10 May 2015 02:44:22 +0000 (+0200) Subject: Import fixed makefiles in cluster X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=510ce03973817e73889844d792468385332d09f3;hp=0b9ce12f1a05d752c261b28ea7dbc3eb7dbda58f Import fixed makefiles in cluster Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 Conflicts: source/cluster/wham/src-M/Makefile-MPICH-gfortran source/cluster/wham/src-M/Makefile-MPICH-ifort --- diff --git a/source/cluster/unres/src/CMakeLists.txt b/source/cluster/unres/src/CMakeLists.txt index 389c3d1..b2e945e 100644 --- a/source/cluster/unres/src/CMakeLists.txt +++ b/source/cluster/unres/src/CMakeLists.txt @@ -89,5 +89,5 @@ set_property(TARGET UNRES_CLUSTER_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_ #========================================= # Install Path #========================================= -install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster) diff --git a/source/cluster/unres/src/Makefile_ifort b/source/cluster/unres/src/Makefile_ifort index 19e93e8..f2ef39c 100644 --- a/source/cluster/unres/src/Makefile_ifort +++ b/source/cluster/unres/src/Makefile_ifort @@ -1,5 +1,4 @@ BIN=/home/adam/UNRES/bin -INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel FC= ifort OPT = -O3 -ip -w FFLAGS = ${OPT} -I. @@ -27,7 +26,7 @@ unres_clust: $(objects) cc -o compinfo compinfo.c ./compinfo | true ${FC} -c cinfo.f - $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ../../../../bin/cluster/unres_clust-ifort.exe + $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ../../../../bin/cluster/cluster_unres_ifort.exe clean: /bin/rm *.o diff --git a/source/cluster/unres/src/Makefile_pgi b/source/cluster/unres/src/Makefile_pgi index a44eb2a..c3d2e5f 100644 --- a/source/cluster/unres/src/Makefile_pgi +++ b/source/cluster/unres/src/Makefile_pgi @@ -21,7 +21,7 @@ unres_clust: $(objects) cc -o compinfo compinfo.c ./compinfo | true ${FC} -c cinfo.f - $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}/unres_clust-pff90.exe + $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}/cluster_unres_pgf90.exe clean: /bin/rm *.o diff --git a/source/cluster/wham/src-M/CMakeLists.txt b/source/cluster/wham/src-M/CMakeLists.txt index 2ce99e2..a9c8e1f 100644 --- a/source/cluster/wham/src-M/CMakeLists.txt +++ b/source/cluster/wham/src-M/CMakeLists.txt @@ -91,6 +91,8 @@ if(UNRES_MD_FF STREQUAL "GAB" ) elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +elseif(UNRES_MD_FF STREQUAL "4P") + set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= @@ -138,7 +140,7 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" ) #======================================== # Setting binary name #======================================== -set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-M_${Fortran_COMPILER_NAME}.exe") +set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") #========================================= # Set full unres CLUSTER sources @@ -166,5 +168,5 @@ target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster) diff --git a/source/cluster/wham/src-M/Makefile-MPICH-gfortran b/source/cluster/wham/src-M/Makefile-MPICH-gfortran index 962fce0..46c8717 100644 --- a/source/cluster/wham/src-M/Makefile-MPICH-gfortran +++ b/source/cluster/wham/src-M/Makefile-MPICH-gfortran @@ -32,7 +32,7 @@ no_option: GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_GAB.exe +GAB: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_GAB.exe GAB: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true @@ -41,7 +41,7 @@ GAB: ${object} xdrf/libxdrf.a 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_4P.exe +4P: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_4P.exe 4P: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true @@ -50,7 +50,7 @@ GAB: ${object} xdrf/libxdrf.a E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_E0LL2Y.exe +E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_E0LL2Y.exe E0LL2Y: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true diff --git a/source/cluster/wham/src-M/Makefile-MPICH-ifort b/source/cluster/wham/src-M/Makefile-MPICH-ifort index 1c9a07a..71024b3 100644 --- a/source/cluster/wham/src-M/Makefile-MPICH-ifort +++ b/source/cluster/wham/src-M/Makefile-MPICH-ifort @@ -15,7 +15,7 @@ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a .F.o: ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ +object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ @@ -29,8 +29,8 @@ no_option: GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe -GAB: ${objects} xdrf/libxdrf.a +GAB: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_GAB.exe +GAB: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true ${FC} ${FFLAGS} cinfo.f @@ -38,8 +38,8 @@ GAB: ${objects} xdrf/libxdrf.a 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe -4P: ${objects} xdrf/libxdrf.a +4P: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_4P.exe +4P: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true ${FC} ${FFLAGS} cinfo.f @@ -47,8 +47,8 @@ GAB: ${objects} xdrf/libxdrf.a E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe -E0LL2Y: ${objects} xdrf/libxdrf.a +E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_E0LL2Y.exe +E0LL2Y: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true ${FC} ${FFLAGS} cinfo.f diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt index 2436260..9bf570e 100644 --- a/source/cluster/wham/src/CMakeLists.txt +++ b/source/cluster/wham/src/CMakeLists.txt @@ -92,6 +92,8 @@ if(UNRES_MD_FF STREQUAL "GAB" ) elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +elseif(UNRES_MD_FF STREQUAL "4P") + set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= @@ -138,7 +140,7 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${ #======================================== # Setting binary name #======================================== -set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}.exe") +set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" ) @@ -167,6 +169,6 @@ target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster) diff --git a/source/cluster/wham/src/Makefile-MPICH-gfortran b/source/cluster/wham/src/Makefile-MPICH-gfortran index 65249b6..df700a9 100644 --- a/source/cluster/wham/src/Makefile-MPICH-gfortran +++ b/source/cluster/wham/src/Makefile-MPICH-gfortran @@ -32,7 +32,7 @@ no_option: GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_GAB.exe +GAB: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_GAB.exe GAB: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true @@ -41,7 +41,7 @@ GAB: ${object} xdrf/libxdrf.a 4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -4P: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_4P.exe +4P: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_4P.exe 4P: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true @@ -50,7 +50,7 @@ GAB: ${object} xdrf/libxdrf.a E0LL2Y: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_E0LL2Y.exe +E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_E0LL2Y.exe E0LL2Y: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true diff --git a/source/cluster/wham/src/Makefile-MPICH-ifort b/source/cluster/wham/src/Makefile-MPICH-ifort index c688216..6d84dc6 100644 --- a/source/cluster/wham/src/Makefile-MPICH-ifort +++ b/source/cluster/wham/src/Makefile-MPICH-ifort @@ -29,7 +29,7 @@ no_option: GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_GAB.exe +GAB: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_GAB.exe GAB: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true @@ -38,7 +38,7 @@ GAB: ${object} xdrf/libxdrf.a 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -4P: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_4P.exe +4P: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_4P.exe 4P: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true @@ -47,7 +47,7 @@ GAB: ${object} xdrf/libxdrf.a E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DCLUST -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_E0LL2Y.exe +E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_E0LL2Y.exe E0LL2Y: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index b297d98..340fd7c 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -149,6 +149,10 @@ elseif(UNRES_CSA_FF STREQUAL "3P") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) elseif(UNRES_CSA_FF STREQUAL "4P") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) +elseif(UNRES_CSA_FF STREQUAL "GAB" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) endif(UNRES_CSA_FF STREQUAL "CASP3") #========================================= @@ -192,7 +196,7 @@ set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== # Setting binary name #======================================== -set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe") +set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe") #========================================= # cinfo.f workaround for CMake @@ -250,7 +254,7 @@ target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA) #========================================= diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index ecd2b5a..a98b86f 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -200,6 +200,8 @@ if(UNRES_MD_FF STREQUAL "GAB" ) elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +elseif(UNRES_MD_FF STREQUAL "4P") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") @@ -256,10 +258,10 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" ) #======================================== if(UNRES_WITH_MPI) # binary with mpi - set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe") + set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi - set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") + set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") endif(UNRES_WITH_MPI) #========================================= @@ -321,7 +323,7 @@ target_link_libraries( UNRES_BIN-MD-M xdrf ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) #========================================= # TESTS diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index c210fdc..29d0fe1 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -174,6 +174,8 @@ 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 "4P") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= @@ -223,7 +225,7 @@ set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== if(UNRES_WITH_MPI) # binary with mpi - set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe") + set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") @@ -290,7 +292,7 @@ target_link_libraries( UNRES_BIN-MD xdrf ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) #========================================= # TESTS diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt index d8eb8de..6138673 100644 --- a/source/unres/src_MIN/CMakeLists.txt +++ b/source/unres/src_MIN/CMakeLists.txt @@ -166,7 +166,7 @@ set_property(SOURCE ${UNRES_MIN_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== # Setting binary name #======================================== -set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe") +set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MIN_single_${UNRES_MD_FF}.exe") #======================================== # cinfo.f workaround for Cmake @@ -220,5 +220,5 @@ set_property(TARGET UNRES_MIN_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINA #========================================= # Install Path #========================================= -install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MINIM) diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt index afa0f19..49dd0fb 100644 --- a/source/wham/src-M/CMakeLists.txt +++ b/source/wham/src-M/CMakeLists.txt @@ -126,6 +126,8 @@ if(UNRES_MD_FF STREQUAL "GAB" ) elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +elseif(UNRES_MD_FF STREQUAL "4P") + set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= @@ -176,7 +178,7 @@ set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLA #======================================== # Setting binary name #======================================== -set(UNRES_WHAM_M_BIN "wham_M_${Fortran_COMPILER_NAME}.exe") +set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") #========================================= # cinfo.f workaround for CMake @@ -235,7 +237,7 @@ target_link_libraries( UNRES_WHAM_M_BIN xdrf ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham) #========================================= diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt index e7f990e..6bfb1c2 100644 --- a/source/wham/src/CMakeLists.txt +++ b/source/wham/src/CMakeLists.txt @@ -125,6 +125,8 @@ if(UNRES_MD_FF STREQUAL "GAB" ) elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +elseif(UNRES_MD_FF STREQUAL "4P") + set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") @@ -177,7 +179,7 @@ set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS #======================================== # Setting binary name #======================================== -set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe") +set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") #========================================= # cinfo.f workaround for CMake @@ -235,7 +237,7 @@ target_link_libraries( UNRES_WHAM_BIN xdrf ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham) #========================================= diff --git a/source/xdrfpdb/src-M/CMakeLists.txt b/source/xdrfpdb/src-M/CMakeLists.txt index fcab021..03809e6 100644 --- a/source/xdrfpdb/src-M/CMakeLists.txt +++ b/source/xdrfpdb/src-M/CMakeLists.txt @@ -61,18 +61,18 @@ set_property(SOURCE ${UNRES_XDRF_PP_SRC-M} PROPERTY COMPILE_DEFINITIONS ${CPPFLA #========================================= add_executable(UNRES_XDRF2PDB_BIN-M ${UNRES_XDRF_XDRF2PDB_SRC-M} ) target_link_libraries(UNRES_XDRF2PDB_BIN-M xdrf ) -set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf-M2pdb ) +set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-mult ) set_property(TARGET UNRES_XDRF2PDB_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) add_executable(UNRES_XDRF2PDBM_BIN-M ${UNRES_XDRF_XDRF2PDB-M_SRC-M} ) target_link_libraries( UNRES_XDRF2PDBM_BIN-M xdrf ) -set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf-M2pdb-m ) +set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-m-mult ) set_property(TARGET UNRES_XDRF2PDBM_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #========================================= # Install Path #========================================= -install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}) -install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb) +install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb) diff --git a/source/xdrfpdb/src/CMakeLists.txt b/source/xdrfpdb/src/CMakeLists.txt index b4195e5..3935bc9 100644 --- a/source/xdrfpdb/src/CMakeLists.txt +++ b/source/xdrfpdb/src/CMakeLists.txt @@ -93,10 +93,10 @@ target_link_libraries( xdrf2ang xdrf ) #========================================= # Install Path #========================================= -install(TARGETS xdrf2pdb DESTINATION ${CMAKE_INSTALL_PREFIX}) -install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX}) -install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX}) -install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS xdrf2pdb DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb) +install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb) +install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb) +install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb) #=========================================