From 7857664e4136569f7bc4d53458a68e85c620dc54 Mon Sep 17 00:00:00 2001 From: Dawid Jagiela Date: Mon, 7 May 2012 14:47:56 +0200 Subject: [PATCH] fixed ctest/cmake files for src_MD build --- CMakeLists.txt | 97 ++++++++----- CTestConfig.cmake | 12 ++ source/CMakeLists.txt | 5 - source/unres/CMakeLists.txt | 5 - source/unres/src_MD/CMakeLists.txt | 234 ++++++++++++++++++++++++++----- source/unres/src_MD/dihed_cons.F | 2 +- source/unres/src_MD/readrtns.F | 28 ++-- source/unres/src_MD/xdrf/CMakeLists.txt | 8 +- 8 files changed, 295 insertions(+), 96 deletions(-) create mode 100644 CTestConfig.cmake delete mode 100644 source/CMakeLists.txt delete mode 100644 source/unres/CMakeLists.txt diff --git a/CMakeLists.txt b/CMakeLists.txt index 8251b09..c084cff 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -3,21 +3,63 @@ # cmake_minimum_required(VERSION 2.8) -project(unrespack Fortran C) +project(UNRESPACK Fortran C) + set(UNRES_MAJOR 3) set(UNRES_MINOR 1) set(UNRES_PATCH 0) -set(UNRES_VERSION ${SIMPLE_MAJOR}.${SIMPLE_MINOR}.${SIMPLE_PATCH}) - +set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) + +#====================================== +# CTest stuff +#====================================== + +include(CTest) +enable_testing() + # Set makefile verbose on set( CMAKE_VERBOSE_MAKEFILE 1 ) +#====================================== +# Fortran compilers stuff +#====================================== +# Get the compiler name +get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME) + +# Altough cmake enables you to set some compiler definitions it seems by default they are ignored. +# This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort +SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_FILE} -o ${CMAKE_END_TEMP_FILE}") +#set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +#add_definitions( ${CPPFLAGS} ) + + +# make sure that the default is a RELEASE +if (NOT CMAKE_BUILD_TYPE) + set (CMAKE_BUILD_TYPE RELEASE CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) +endif (NOT CMAKE_BUILD_TYPE) + +#======================================= +# Set the varous build variables +#======================================= + +# Set force field +if (NOT UNRES_FF) + set(UNRES_FF "GAB" "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) + #message ( "Please set the Force field (UNRES_FF) to : GAB, 0ELE" ) +endif (NOT UNRES_FF) + +# Use of MPI library (default ON) +option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON ) + +#================================= # MPI stuff +#================================= + if(MPIF_LOCAL_DIR) - find_library(MPIF_LIBRARY NAMES mpif77 NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/lib) + find_library(MPIF_LIBRARY NAMES libmpich.a NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/lib) find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/include ) else(MPIF_LOCAL_DIR) - find_library(MPIF_LIBRARY NAMES mpif77 PATHS + find_library(MPIF_LIBRARY NAMES mpich PATHS /users/local/mpi64/mpich-1.2.7p1/lib /usr/lib /usr/local/lib @@ -34,42 +76,29 @@ endif(MPIF_LOCAL_DIR) set( MPIF_LIBRARIES ${MPIF_LIBRARY}) -if ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES ) +if ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND TRUE ) message("MPIF found") -else ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES ) +else ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND FALSE ) - message("MPIF_ID: ${MPIF_INCLUDE_DIRECTORIES} MPIF_LIB: ${MPIF_LIBRARIES}") - message("MPIF not found") -endif ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES ) -# End OF MPI stuff - + message("MPIF not found - disabling MPI compile flags ") + set ( UNRES_WITH_MPI "OFF") +endif ( MPIF_INCLUDE_DIRECTORIES ) if (MPIF_FOUND) - messege("MPI library "${MPIF_INCLUDE_DIRECTORIES} ) + message("MPIF_LIBRARIES=${MPIF_LIBRARY}") + message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" ) endif(MPIF_FOUND) -SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_FILE} -c -o ${CMAKE_END_TEMP_FILE}") +#======================================= +# Create diractories for build targets +#======================================= +execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD ) + +#======================================= +# Add source files +#======================================= +add_subdirectory(source/unres/src_MD) -set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) -# Apply them to *.F sources -add_definitions( ${CPPFLAGS} ) -enable_language (Fortran) - -# make sure that the default is a RELEASE -if (NOT CMAKE_BUILD_TYPE) - set (CMAKE_BUILD_TYPE RELEASE CACHE STRING - "Choose the type of build, options are: None Debug Release." - FORCE) -endif (NOT CMAKE_BUILD_TYPE) - - -# Set the force field -if (NOT UNRES_FF) - set(UNRES_FF "GAB" "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) - #message ( "Please set the Force field (UNRES_FF) to : GAB, 0ELE" ) -endif (NOT UNRES_FF) - -add_subdirectory(source) diff --git a/CTestConfig.cmake b/CTestConfig.cmake new file mode 100644 index 0000000..9d71111 --- /dev/null +++ b/CTestConfig.cmake @@ -0,0 +1,12 @@ +SET(CTEST_PROJECT_NAME "UNRES") +SET(CTEST_NIGHTLY_START_TIME "00:00:00 EST") + +IF(NOT DEFINED CTEST_DROP_METHOD) + SET(CTEST_DROP_METHOD "http") +ENDIF(NOT DEFINED CTEST_DROP_METHOD) + +IF(CTEST_DROP_METHOD STREQUAL "http") + SET(CTEST_DROP_SITE "localhost") + SET(CTEST_DROP_LOCATION "/CDash/submit.php?project=UNRES") + SET(CTEST_TRIGGER_SITE "mmka.chem.univ.gda.pl") +ENDIF(CTEST_DROP_METHOD STREQUAL "http") diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt deleted file mode 100644 index 63e5054..0000000 --- a/source/CMakeLists.txt +++ /dev/null @@ -1,5 +0,0 @@ -# -# CMake project file for UNRES -# - -add_subdirectory(unres) diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt deleted file mode 100644 index 41e1c5a..0000000 --- a/source/unres/CMakeLists.txt +++ /dev/null @@ -1,5 +0,0 @@ -# -# CMake project file for UNRES -# - -add_subdirectory(src_MD) diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index e3aa9a0..56c497d 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -1,13 +1,17 @@ # -# CMake project file for UNRES -# +# CMake project file for UNRES with MD for single chains +# enable_language (Fortran) -# xdrf library +#================================ +# build the xdrf library +#================================ add_subdirectory(xdrf) -# Set sources +#================================ +# 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 @@ -20,7 +24,6 @@ set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.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 @@ -30,43 +33,208 @@ set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons. rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F unres.F ) -# Set compiler flags for different sourcefiles -set(FFLAGS0 "-O3 -ip -w -I${MPIF_INCLUDE_DIRECTORIES}" ) -set(FFLAGS1 "-c -w -g -d2 -CA -CB -I${MPIF_INCLUDE_DIRECTORIES}" ) -set(FFLAGS2 "-c -w -g -00 -I${MPIF_INCLUDE_DIRECTORIES} ") -set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report -I${MPIF_INCLUDE_DIRECTORIES}" ) -set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) +#================================================ +# Set comipiler flags for different sourcefiles +#================================================ +if (Fortran_COMPILER_NAME STREQUAL "ifort") + set(FFLAGS0 "-c -ip -w" ) + set(FFLAGS1 "-c -w -g -d2 -CA -CB" ) + set(FFLAGS2 "-c -w -g -00 ") + #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) + set(FFLAGS3 "-c -w -ipo " ) +elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") + set(FFLAGS0 "-c -I. " ) + set(FFLAGS1 "-c -g -I. " ) + set(FFLAGS2 "-c -I. ") + #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) + set(FFLAGS3 "-c -I. " ) +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + + +# Add MPI compiler flags +if(UNRES_WITH_MPI) + set(FFLAGS0 "${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}") +endif(UNRES_WITH_MPI) + +set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) -# Compile code +#========================================= +# Settings for GAB force field +#========================================= +if(UNRES_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) -if(UNRES_FF STREQUAL "GAB") -# GAB forcefield compile Conditions + if (Fortran_COMPILER_NAME STREQUAL "ifort") + # Add ifort preprocessor flags + set(CPPFLAGS "${CPPFLAGS} -DPGI") + elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") + # Add gfortran flags + set(CPPFLAGS "${CPPFLAGS} -DG77") + endif (Fortran_COMPILER_NAME STREQUAL "ifort") -if (Fortran_COMPILER_NAME STREQUAL "ifort") -# do ifort specific stuff -# set preprocesor flags - set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) -# Apply them to *.F sources -#add_definitions( ${CPPFLAGS} ) - -#SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_FILE} -DLINUX -c -o ${CMAKE_END_TEMP_FILE}") -# set_property(SOURCE readrtns.F PROPERTY COMPILE_DEFINITIONS "-DMPI" ) -# Set output binary - set(UNRES_BIN "unres_ifort_MPICH_GAB.exe" ) -endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) + + if (Fortran_COMPILER_NAME STREQUAL "ifort") + # Add ifort preprocessor flags + set(CPPFLAGS "${CPPFLAGS} -DPGI") + endif (Fortran_COMPILER_NAME STREQUAL "ifort") + +endif(UNRES_FF STREQUAL "GAB") + +# 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 ${CPPFLAGS} ) -else(UNRES_FF strequal "E0LL2Y") - set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 ) -endif() -set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "" ) +#======================================== +# Setting binary name +#======================================== +if(UNRES_WITH_MPI) + # binary with mpi + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") +else(UNRES_WITH_MPI) + # binary without mpi + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") +endif(UNRES_WITH_MPI) + +#========================================= +# cinfo.f stupid workaround for cmake +# - shame on me ]:) +#========================================= +set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) add_executable(compinfo compinfo.c) -add_custom_command(OUTPUT cinfo.f COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true ) -#set_property(TARGET ${UNRES_BIN} PROPERTY COMPILE_DEFINITIONS MPI ) -add_executable(${UNRES_BIN} ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} cinfo.f ) +set(UNRES_CINFO_DIR "${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} ) + +#========================================= +# Set full unres MD sources +#========================================= +set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) + + + +#========================================= +# Build the binary +#========================================= +add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} ) +#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) +#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) + +#========================================= +# Link libraries +#========================================= +# link MPI library (libmpich.a) +if(UNRES_WITH_MPI) + target_link_libraries( ${UNRES_BIN} ${MPIF_LIBRARIES} ) +endif(UNRES_WITH_MPI) +# link libxdrf.a +#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") +target_link_libraries( ${UNRES_BIN} xdrf ) + +#========================================= +# TESTS +#========================================= + +#-- Copy all the data files from the test directory into the source directory +#SET(UNRES_TEST_FILES +# ala10.inp +# ) + +#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) +# SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") +# MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") +# ADD_CUSTOM_COMMAND ( +# TARGET ${UNRES_BIN} +# POST_BUILD +# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} +# ) +#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) + +#========================================= +# Generate data test files +#========================================= +# test_single_ala.sh +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh +"#!/bin/sh +export POT=GB +export PREFIX=ala10 +#----------------------------------------------------------------------------- +UNRES_BIN=${UNRES_BIN} +#----------------------------------------------------------------------------- +DD=${CMAKE_SOURCE_DIR}/PARAM +export BONDPAR=$DD/bond.parm +export THETPAR=$DD/thetaml.5parm +export ROTPAR=$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/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=$DD/rotcorr_AM1.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN +") + +#========================================= +# ala10.inp +#========================================= + +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 +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 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 +12 +XAAAAAAAAAAX + 0 + 0 + 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 + 90.0000 90.0000 + 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 + 180.0000 + 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 + 110.0000 110.0000 + -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 + -120.0000 -120.0000 +") + + +# Add tests + +if(NOT UNRES_WITH_MPI) + + add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + +endif(NOT UNRES_WITH_MPI) diff --git a/source/unres/src_MD/dihed_cons.F b/source/unres/src_MD/dihed_cons.F index 1fb6c53..e45405f 100644 --- a/source/unres/src_MD/dihed_cons.F +++ b/source/unres/src_MD/dihed_cons.F @@ -23,7 +23,7 @@ cdr call getenv_loc('SECPREDFIL',secpred) #elif (defined G77) open(isecpred,file=secpred,status='old') #else - open(isecpred,file=secpred,status='old',readonly) + open(isecpred,file=secpred,status='old',action='read') #endif C read secondary structure prediction from JPRED here! ! read(isecpred,'(A80)',err=100,end=100) line diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 6ce9ec3..684c376 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -2080,38 +2080,38 @@ C Get parameter filenames and open the parameter files. open (isidep,file=sidename,status='old') #else open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', - & readonly) + &action='read') open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown') C Get parameter filenames and open the parameter files. call getenv_loc('BONDPAR',bondname) - open (ibond,file=bondname,status='old',readonly) + open (ibond,file=bondname,status='old',action='read') call getenv_loc('THETPAR',thetname) - open (ithep,file=thetname,status='old',readonly) + open (ithep,file=thetname,status='old',action='read') #ifndef CRYST_THETA call getenv_loc('THETPARPDB',thetname_pdb) print *,"thetname_pdb ",thetname_pdb - open (ithep_pdb,file=thetname_pdb,status='old',readonly) + open (ithep_pdb,file=thetname_pdb,status='old',action='read') print *,ithep_pdb," opened" #endif call getenv_loc('ROTPAR',rotname) - open (irotam,file=rotname,status='old',readonly) + open (irotam,file=rotname,status='old',action='read') #ifndef CRYST_SC call getenv_loc('ROTPARPDB',rotname_pdb) - open (irotam_pdb,file=rotname_pdb,status='old',readonly) + open (irotam_pdb,file=rotname_pdb,status='old',action='read') #endif call getenv_loc('TORPAR',torname) - open (itorp,file=torname,status='old',readonly) + open (itorp,file=torname,status='old',action='read') call getenv_loc('TORDPAR',tordname) - open (itordp,file=tordname,status='old',readonly) + open (itordp,file=tordname,status='old',action='read') call getenv_loc('SCCORPAR',sccorname) - open (isccor,file=sccorname,status='old',readonly) + open (isccor,file=sccorname,status='old',action='read') call getenv_loc('FOURIER',fouriername) - open (ifourier,file=fouriername,status='old',readonly) + open (ifourier,file=fouriername,status='old',action='read') call getenv_loc('ELEPAR',elename) - open (ielep,file=elename,status='old',readonly) + open (ielep,file=elename,status='old',action='read') call getenv_loc('SIDEPAR',sidename) - open (isidep,file=sidename,status='old',readonly) + open (isidep,file=sidename,status='old',action='read') #endif #ifndef OLDSCP C @@ -2126,7 +2126,7 @@ C #elif (defined G77) open (iscpp,file=scpname,status='old') #else - open (iscpp,file=scpname,status='old',readonly) + open (iscpp,file=scpname,status='old',action='read') #endif #endif call getenv_loc('PATTERN',patname) @@ -2137,7 +2137,7 @@ C #elif (defined G77) open (icbase,file=patname,status='old') #else - open (icbase,file=patname,status='old',readonly) + open (icbase,file=patname,status='old',action='read') #endif #ifdef MPI C Open output file only for CG processes diff --git a/source/unres/src_MD/xdrf/CMakeLists.txt b/source/unres/src_MD/xdrf/CMakeLists.txt index a715204..26baa36 100644 --- a/source/unres/src_MD/xdrf/CMakeLists.txt +++ b/source/unres/src_MD/xdrf/CMakeLists.txt @@ -5,15 +5,15 @@ # m4 macro processor add_custom_command( OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c - COMMAND m4 + COMMAND m4 ARGS ${CMAKE_CURRENT_SOURCE_DIR}/underscore.m4 ${CMAKE_CURRENT_SOURCE_DIR}/libxdrf.m4 > ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c VERBATIM ) # add headers from current dir include_directories(${CMAKE_CURRENT_SOURCE_DIR}) - # compile the libxdrf library -add_library(xdrf STATIC libxdrf.c ftocstr.c) +add_library(xdrf STATIC ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c ftocstr.c) +set(UNRES_XDRFLIB ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.a PARENT_SCOPE) - +#add_dependencies( ${UNRES_BIN} xdrf ) -- 1.7.9.5