From: Dawid Jagiela Date: Fri, 11 May 2012 21:52:22 +0000 (+0200) Subject: added/modified CMake files for all subdirs in source/unres + junkfiles cleanup X-Git-Tag: v.3.2~115^2~17 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=956b6f4cdb70d03f3a732f774a9242872745f4b9 added/modified CMake files for all subdirs in source/unres + junkfiles cleanup --- diff --git a/CMakeLists.txt b/CMakeLists.txt index b959f48..e9cf242 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -35,7 +35,8 @@ SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_F # 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) + set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) + set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" ) endif (NOT CMAKE_BUILD_TYPE) #======================================= @@ -44,31 +45,49 @@ endif (NOT CMAKE_BUILD_TYPE) # 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" ) + set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) + set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y") endif (NOT UNRES_FF) +# Set CSA version force field +if (NOT UNRES_CSA_FF) + set(UNRES_CSA_FF "4P" CACHE STRING "Choose the CSA version force field, options are: CASP3 ALPHA BETA ALPHABETA CASP5 3P 4P" ) + set_property(CACHE UNRES_CSA_FF PROPERTY STRINGS "CASP3" "ALPHA" "BETA" "ALPHABETA" "CASP5" "3P" "4P" ) +endif (NOT UNRES_CSA_FF) + # Use of MPI library (default ON) option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON ) + +# Piasek cluster devel stuff +option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF ) + + #================================= # MPI stuff #================================= # Note for the future - use finde package to get MPI -#find_package(MPI) +find_package(MPI) + +#if(MPI_LIBRARY) + +#MPI_INCLUDE_PATH + if(MPIF_LOCAL_DIR) 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 mpich PATHS + find_library(MPIF_LIBRARY NAMES mpich mpi PATHS + ${MPI_LIBRARY} /users/local/mpi64/mpich-1.2.7p1/lib /usr/lib /usr/local/lib /usr/local/mpi/lib ) find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h PATHS + ${MPI_INCLUDE_PATH} /users/local/mpi64/mpich-1.2.7p1/include /usr/include /usr/local/include @@ -81,10 +100,10 @@ set( MPIF_LIBRARIES ${MPIF_LIBRARY}) if ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND TRUE ) - message("MPIF found") + message("MPI found") else ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND FALSE ) - message("MPIF not found - disabling MPI compile flags ") + message("MPI not found - disabling MPI compile flags ") set ( UNRES_WITH_MPI "OFF") endif ( MPIF_INCLUDE_DIRECTORIES ) @@ -117,20 +136,29 @@ message("Detected ${architektura}-bit architecture") # Add source files #======================================= -if(UNRES_WITH_MPI EQUAL "ON") - # Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje - if (Fortran_COMPILER_NAME STREQUAL "ifort") + +if(UNRES_NA_MMCE EQUAL "ON") + + if(UNRES_WITH_MPI EQUAL "ON") + # Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje + if (Fortran_COMPILER_NAME STREQUAL "ifort") + add_subdirectory(source/unres/src_MD) + add_subdirectory(source/unres/src_MD-M) + add_subdirectory(source/unres/src_CSA) + endif (Fortran_COMPILER_NAME STREQUAL "ifort") + else() add_subdirectory(source/unres/src_MD) - add_subdirectory(source/unres/src_MD-M) -# add_subdirectory(source/unres/src_CSA) - endif (Fortran_COMPILER_NAME STREQUAL "ifort") + # src_MD-M doesn't work yet witout MPI + # add_subdirectory(source/unres/src_MD-M) + endif() + add_subdirectory(source/unres/src_MIN) else() - add_subdirectory(source/unres/src_MD) - # src_MD-M doesn't work yet witout MPI - # add_subdirectory(source/unres/src_MD-M) -endif() + add_subdirectory(source/unres/src_MD) + add_subdirectory(source/unres/src_MD-M) + add_subdirectory(source/unres/src_MIN) + add_subdirectory(source/unres/src_CSA) -add_subdirectory(source/unres/src_MIN) +endif(UNRES_NA_MMCE EQUAL "ON") diff --git a/examples/unres/MD/ff_gab/fort.28 b/examples/unres/MD/ff_gab/fort.28 deleted file mode 100644 index e69de29..0000000 diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index f7609d5..85e8ca5 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -7,25 +7,96 @@ enable_language (Fortran) #================================ # Set source file lists #================================ -set(UNRES_CSA_SRC0 unres_csa.F arcos.f cartprint.f chainbuild.F convert.f - initialize_p.F matmult.f parmread.F gen_rand_conf.F - printmat.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 readpdb.F - fitsq.f - contact.f djacob.f - MP.F prng_32.F banach.f rmsd.F elecont.f sc_move.F - local_move.f intcartderiv.F - int_to_cart.f test.F ) +set(UNRES_CSA_SRC0 + arcos.f + banach.f + bank.F + cartder.F + cartprint.f + chainbuild.F + checkder_p.F + cinfo.f + contact.f + convert.f + cored.f + csa.f + dfa.F + diff12.f + distfit.f + djacob.f + econstr_local.F + elecont.f + energy_p_new_barrier.F + fitsq.f + gen_rand_conf.F + geomout_min.F + gradient_p.F + indexx.f + initialize_p.F + intcartderiv.F + intcor.f + intlocal.f + int_to_cart.f + local_move.f + matmult.f + minimize_p.F + minim_jlee.F + minim_mult.F + misc.f + MP.F + newconf.f + parmread.F + pinorm.f + printmat.f + prng_32.F + randgens.f + ran.f + readpdb.F + readrtns_csa.F + rescode.f + rmdd.f + rmsd.F + sc_move.F + shift.F + sumsld.f + test.F + timing.F + TMscore_subroutine.f + together.F + unres_csa.F +) set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F ) -set(UNRES_CSA_PP_SRC cartder.F chainbuild.F checkder_p.F econstr_local.F - energy_p_new_barrier.F gen_rand_conf.F - gradient_p.F initialize_p.F intcartderiv.F - minimize_p.F MP.F parmread.F prng_32.F q_measure1.F q_measure3.F - readpdb.F rmsd.F sc_move.F test.F timing.F - unresi_csa.F ) +set(UNRES_CSA_PP_SRC + bank.F + cartder.F + chainbuild.F + checkder_p.F + dfa.F + econstr_local.F + energy_p_new_barrier.F + gen_rand_conf.F + geomout_min.F + gradient_p.F + initialize_p.F + intcartderiv.F + minimize_p.F + minim_jlee.F + minim_mult.F + MP.F + parmread.F + prng_32.F + readpdb.F + readrtns_csa.F + rmsd.F + sc_move.F + shift.F + test.F + timing.F + together.F + unres_csa.F +) #================================================ @@ -54,47 +125,57 @@ if(UNRES_WITH_MPI) set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}") endif(UNRES_WITH_MPI) -set_property(SOURCE ${UNRES_CSA_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_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) +set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) +set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= -# Settings for GAB force field +# Settings for CSA force fields #========================================= -if(UNRES_FF STREQUAL "GAB" ) - # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${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") +if(UNRES_CSA_FF STREQUAL "CASP3" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_TOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMOMENT" ) +elseif(UNRES_CSA_FF STREQUAL "ALPHA") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "BETA") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "ALPHABETA") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "CASP5") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "3P") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "4P") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +endif(UNRES_CSA_FF STREQUAL "CASP3") #========================================= -# Settings for E0LL2Y force field +# System specific flags #========================================= -elseif(UNRES_FF STREQUAL "E0LL2Y") - # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +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) +#========================================= +set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") # Apply preprocesor flags to *.F files set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) @@ -103,13 +184,7 @@ set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== # Setting binary name #======================================== -if(UNRES_WITH_MPI) - # binary with mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") -else(UNRES_WITH_MPI) - # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") -endif(UNRES_WITH_MPI) +set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe") #========================================= # cinfo.f stupid workaround for cmake @@ -124,16 +199,14 @@ 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-csa ) set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= -# Set full unres MD sources +# Set full unres CSA sources #========================================= set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) - - #========================================= # Build the binary #========================================= @@ -147,9 +220,7 @@ set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN}) # Link libraries #========================================= # link MPI library (libmpich.a) -if(UNRES_WITH_MPI) - target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} ) -endif(UNRES_WITH_MPI) +target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} ) # link libxdrf.a #target_link_libraries( ${UNRES_BIN} xdrf ) diff --git a/source/unres/src_CSA/cinfo.f.new b/source/unres/src_CSA/cinfo.f.new deleted file mode 100644 index e69de29..0000000 diff --git a/source/unres/src_CSA/compinfo.c b/source/unres/src_CSA/compinfo.c index 813cf31..177dbd3 100644 --- a/source/unres/src_CSA/compinfo.c +++ b/source/unres/src_CSA/compinfo.c @@ -26,17 +26,19 @@ fprintf(out," write(iout,*)'++++ Compile info ++++'\n"); fprintf(out," write(iout,*)'Version %d.%-d build %d'\n",iv1,iv2,iv3); uname(&Name); time(&Tp); -system("rm tmptmp; whoami > tmptmp"); +system("whoami > tmptmp"); in1=fopen("tmptmp","r"); fscanf(in1,"%s",buf1); fclose(in1); +system("rm tmptmp"); p1=ctime(&Tp); p1[strlen(p1)-1]='\0'; fprintf(out," write(iout,*)'compiled %s'\n",p1); fprintf(out," write(iout,*)'compiled by %s@%s'\n",buf1,Name.nodename); fprintf(out," write(iout,*)'OS name: %s '\n",Name.sysname); fprintf(out," write(iout,*)'OS release: %s '\n",Name.release); -fprintf(out," write(iout,*)'OS version: %s '\n",Name.version); +fprintf(out," write(iout,*)'OS version:',\n"); +fprintf(out," & ' %s '\n",Name.version); fprintf(out," write(iout,*)'flags:'\n"); in1=fopen("Makefile","r"); while(fgets(buf,498,in1) != NULL) diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index e00a115..9b77dab 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -190,36 +190,46 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= -if(UNRES_FF STREQUAL "GAB" ) +if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${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") - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") -endif(UNRES_FF STREQUAL "GAB") +#========================================= +# System specific flags +#========================================= +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + set(CPPFLAGS "${CPPFLAGS} -DLINUX") +endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + +#========================================= +# 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 "${CPPFLAGS} -DG77") +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + + +#========================================= # Add MPI preprocessor flags +#========================================= if (UNRES_WITH_MPI) set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") endif(UNRES_WITH_MPI) diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 95a7a06..30b3e71 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -31,7 +31,7 @@ set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons. 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 ) + unres.F proc_proc.c ) #================================================ @@ -68,36 +68,43 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= -if(UNRES_FF STREQUAL "GAB" ) +if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${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") - 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 "${CPPFLAGS} -DG77") +endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= # Add MPI preprocessor flags +#========================================= if (UNRES_WITH_MPI) set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") endif(UNRES_WITH_MPI) @@ -139,7 +146,6 @@ 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 +154,7 @@ 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 #========================================= @@ -242,5 +249,6 @@ 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/wham/src/.readrtns.F.swp b/source/wham/src/.readrtns.F.swp deleted file mode 100644 index ae0379b..0000000 Binary files a/source/wham/src/.readrtns.F.swp and /dev/null differ diff --git a/source/wham/src/compinfo b/source/wham/src/compinfo deleted file mode 100755 index a9d3c1d..0000000 Binary files a/source/wham/src/compinfo and /dev/null differ diff --git a/source/wham/src/err b/source/wham/src/err deleted file mode 100644 index d2249ae..0000000 --- a/source/wham/src/err +++ /dev/null @@ -1,471 +0,0 @@ - mpxlf90 -qlistopt -qfixed -w -c -q64 -g -C -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN enecalc1.F -"enecalc1.F", line 1.33: 1515-019 (S) Syntax is incorrect. -"enecalc1.F", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 15.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 17.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 19.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 20.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 20.28: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 22.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 23.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 23.27: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 25.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 26.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 29.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 30.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 30.26: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 30.37: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 32.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 33.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 33.29: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 35.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 36.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 36.27: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 38.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 39.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 39.32: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 40.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 41.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 41.24: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 41.30: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 44.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 45.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 47.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 48.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 50.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 51.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 53.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 54.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 54.32: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 56.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 57.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 59.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 60.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 62.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 63.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 65.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 66.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 68.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 69.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 71.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 72.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 74.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 75.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 77.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 78.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 78.46: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 80.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 81.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 83.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 84.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 84.50: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 86.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 87.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 89.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 90.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 90.25: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 92.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 93.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 95.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 96.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 98.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 99.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 101.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 102.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 104.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 105.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 107.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 108.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 110.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 111.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 113.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 114.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 114.24: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS", line 116.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 117.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 119.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 120.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 122.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 123.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 125.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS", line 126.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 8.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 10.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 12.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 14.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 15.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 17.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 18.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 20.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 21.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 21.27: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS.ZSCOPT", line 23.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 23.25: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS.ZSCOPT", line 23.32: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS.ZSCOPT", line 23.40: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS.ZSCOPT", line 25.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 27.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 28.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 30.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 31.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 33.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 34.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 39.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 40.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 40.25: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS.ZSCOPT", line 42.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.ZSCOPT", line 43.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 4.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 10.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 11.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 11.31: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"DIMENSIONS.FREE", line 12.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 13.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 15.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 16.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 17.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"DIMENSIONS.FREE", line 18.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 32.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 33.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 35.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 36.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 37.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 38.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 39.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 40.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 41.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 42.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 43.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 44.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 45.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 46.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 47.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 48.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 49.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 50.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 51.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 52.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 53.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 54.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 55.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 56.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 57.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 58.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 59.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 60.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 61.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 62.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 63.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 64.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 65.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 66.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 67.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 68.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 69.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 70.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 71.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 72.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 73.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 74.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 75.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 76.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 77.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 78.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 79.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 80.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 81.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 83.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 84.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 85.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 86.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 88.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 89.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 91.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 92.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 93.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 95.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 96.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 97.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 98.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 100.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 101.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 103.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 104.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 105.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 106.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 108.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 109.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 111.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 112.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 114.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 115.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 117.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 118.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 119.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 120.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 121.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 122.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 123.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 124.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 125.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 126.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 127.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 128.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 131.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 132.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 133.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 134.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 135.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 136.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 137.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 138.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 139.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 140.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 141.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 143.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 144.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 145.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 146.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 148.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 149.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 151.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 152.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 154.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 155.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 156.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 158.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 159.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 160.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 161.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 162.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 163.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 165.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 166.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 167.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 168.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 169.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 170.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 171.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 173.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 174.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 175.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 176.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 177.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 179.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 180.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 182.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 183.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 185.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 186.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 188.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 189.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 191.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 192.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 194.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 194.20: 1516-050 (S) Expression or initial value must be evaluated at compile time. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 195.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 197.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 198.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 199.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 200.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 202.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 203.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 205.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 206.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 208.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 209.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 210.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 211.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 213.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 215.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 217.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 219.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 221.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 223.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 225.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 226.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 228.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 229.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 231.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 233.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 235.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 237.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 238.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 240.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 241.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 243.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 244.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 246.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 247.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 248.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 249.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 250.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 251.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 252.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 253.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 254.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 255.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 257.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 258.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 259.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 260.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 261.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 262.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 263.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 264.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 265.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 266.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 267.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 268.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 269.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 270.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 271.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 272.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 273.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 274.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 275.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 277.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 278.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 279.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 280.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 282.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"/usr/lpp/ppe.poe/include/thread64/mpif.h", line 283.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 8.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.MPI", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.MPI", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.MPI", line 4.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CHAIN", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CHAIN", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CHAIN", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CHAIN", line 5.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CHAIN", line 7.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.IOUNITS", line 11.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.IOUNITS", line 14.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.IOUNITS", line 17.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.IOUNITS", line 20.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.IOUNITS", line 24.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.IOUNITS", line 26.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.IOUNITS", line 28.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.PROTFILES", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.PROTFILES", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.PROTFILES", line 8.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.NAMES", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.NAMES", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.NAMES", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.NAMES", line 4.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.NAMES", line 5.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.NAMES", line 6.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.VAR", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.VAR", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.VAR", line 5.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.VAR", line 9.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.SBRIDGE", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.SBRIDGE", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.SBRIDGE", line 4.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.SBRIDGE", line 6.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.SBRIDGE", line 8.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.SBRIDGE", line 9.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.GEO", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.GEO", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.FFIELD", line 6.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.FFIELD", line 9.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.FFIELD", line 10.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.FFIELD", line 14.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.FFIELD", line 15.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.ENEPS", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.ENEPS", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.ENEPS", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.LOCAL", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.LOCAL", line 4.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.LOCAL", line 7.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.LOCAL", line 11.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.LOCAL", line 15.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.LOCAL", line 16.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.LOCAL", line 19.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.WEIGHTS", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.WEIGHTS", line 5.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.WEIGHTS", line 7.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.WEIGHTS", line 8.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.INTERACT", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.INTERACT", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.INTERACT", line 5.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.INTERACT", line 13.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.INTERACT", line 16.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.INTERACT", line 22.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"./include_unres/COMMON.INTERACT", line 23.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.FREE", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.FREE", line 2.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.FREE", line 5.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.FREE", line 7.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.FREE", line 8.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.ENERGIES", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.ENERGIES", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.ENERGIES", line 4.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CONTROL", line 1.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CONTROL", line 3.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"COMMON.CONTROL", line 5.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 26.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 27.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 28.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 29.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 30.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 31.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 32.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 33.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 34.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 35.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 36.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 37.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 38.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 39.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 40.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 41.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 42.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 43.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 44.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 45.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 46.6: 1514-050 (S) Specification statement is out of order. Statement is ignored. -"enecalc1.F", line 57.13: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 74.13: 1512-020 (S) Expression must not appear as input list item. Statement is ignored. -"enecalc1.F", line 75.13: 1512-020 (S) Expression must not appear as input list item. Statement is ignored. -"enecalc1.F", line 76.16: 1512-020 (S) Expression must not appear as input list item. Statement is ignored. -"enecalc1.F", line 76.24: 1512-020 (S) Expression must not appear as input list item. Statement is ignored. -"enecalc1.F", line 77.30: 1512-020 (S) Expression must not appear as input list item. Statement is ignored. -"enecalc1.F", line 81.16: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 85.14: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 87.12: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 98.13: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 105.13: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 106.26: 1513-041 (S) Arguments of the wrong type were specified for the INTRINSIC procedure "dexp". -"enecalc1.F", line 106.38: 1513-041 (S) Arguments of the wrong type were specified for the INTRINSIC procedure "dexp". -"enecalc1.F", line 114.13: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 155.43: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 161.32: 1516-040 (S) Item has not been defined with the EXTERNAL or INTRINSIC attribute. -"enecalc1.F", line 165.35: 1516-040 (S) Item has not been defined with the EXTERNAL or INTRINSIC attribute. -"enecalc1.F", line 181.37: 1516-040 (S) Item has not been defined with the EXTERNAL or INTRINSIC attribute. -"enecalc1.F", line 188.18: 1513-041 (S) Arguments of the wrong type were specified for the INTRINSIC procedure "dabs". -"enecalc1.F", line 205.23: 1511-034 (E) RETURN statement in a main program or function subprogram must not be specified with a value. Value is ignored. -"enecalc1.F", line 209.11: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 211.13: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 230.37: 1516-040 (S) Item has not been defined with the EXTERNAL or INTRINSIC attribute. -"enecalc1.F", line 237.50: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 245.9: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 254.7: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 259.7: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 260.7: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 262.9: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 263.9: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 276.7: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 280.13: 1515-025 (S) Only a name of a variable, array element, or character substring is permitted on the left hand side of an assignment statement. -"enecalc1.F", line 298.13: 1511-034 (E) RETURN statement in a main program or function subprogram must not be specified with a value. Value is ignored. -** _main === End of Compilation 1 === -** write_dbase === End of Compilation 2 === -1501-511 Compilation failed for file enecalc1.F. -make: 1254-004 The error code from the last command is 1. - - -Stop. diff --git a/source/wham/src/log b/source/wham/src/log deleted file mode 100644 index 74330a5..0000000 --- a/source/wham/src/log +++ /dev/null @@ -1,17 +0,0 @@ - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN wham_multparm.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN cxread.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN enecalc.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN energy_p_new.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN initialize_p.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN molread_zs.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN openunits.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN readrtns.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -c arcos.f - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -c cartder.f - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -c cartprint.f - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -c chainbuild.f - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN geomout.F - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -c icant.f - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -c intcor.f - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -c int_from_cart.f - mpxlf90 -qlistopt -qfixed -w -c -q64 -O3 -I./include_unres -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN make_ensemble.F diff --git a/source/wham/src/tmptmp b/source/wham/src/tmptmp deleted file mode 100644 index 54e7a36..0000000 --- a/source/wham/src/tmptmp +++ /dev/null @@ -1 +0,0 @@ -adam