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Fixed geomout.F
[unres.git]
/
source
/
unres
/
src_MD
/
CMakeLists.txt
diff --git
a/source/unres/src_MD/CMakeLists.txt
b/source/unres/src_MD/CMakeLists.txt
index
c56c706
..
c210fdc
100644
(file)
--- a/
source/unres/src_MD/CMakeLists.txt
+++ b/
source/unres/src_MD/CMakeLists.txt
@@
-59,6
+59,7
@@
set(UNRES_MD_SRC0
parmread.F
pinorm.f
printmat.f
parmread.F
pinorm.f
printmat.f
+ prng_32.F
q_measure.F
randgens.f
rattle.F
q_measure.F
randgens.f
rattle.F
@@
-78,15
+79,9
@@
set(UNRES_MD_SRC0
timing.F
thread.F
unres.F
timing.F
thread.F
unres.F
+ ssMD.F
)
)
-if(Fortran_COMPILER_NAME STREQUAL "ifort")
- set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
-else()
- set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
set(UNRES_MD_SRC3
energy_p_new_barrier.F
energy_p_new-sep_barrier.F
set(UNRES_MD_SRC3
energy_p_new_barrier.F
energy_p_new-sep_barrier.F
@@
-117,6
+112,7
@@
set(UNRES_MD_PP_SRC
MP.F
MREMD.F
parmread.F
MP.F
MREMD.F
parmread.F
+ prng_32.F
q_measure1.F
q_measure3.F
q_measure.F
q_measure1.F
q_measure3.F
q_measure.F
@@
-134,11
+130,6
@@
set(UNRES_MD_PP_SRC
proc_proc.c
)
proc_proc.c
)
-
-if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
- set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
-endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
-
#================================================
# Set comipiler flags for different sourcefiles
#================================================
#================================================
# Set comipiler flags for different sourcefiles
#================================================
@@
-149,20
+140,20
@@
if (Fortran_COMPILER_NAME STREQUAL "ifort")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-w -ipo " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-w -ipo " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-I. " )
- set(FFLAGS1 "-g -I. " )
- set(FFLAGS2 "-I. ")
+ set(FFLAGS0 "-std=legacy -I. " )
+ set(FFLAGS1 "-std=legacy -g -I. " )
+ set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-I. " )
+ set(FFLAGS3 "-std=legacy -I. " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add MPI compiler flags
if(UNRES_WITH_MPI)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add MPI compiler flags
if(UNRES_WITH_MPI)
- set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
- set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
- set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
- set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+ set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
endif(UNRES_WITH_MPI)
set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
endif(UNRES_WITH_MPI)
set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@
-175,7
+166,7
@@
set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
#=========================================
# Settings for E0LL2Y force field
#=========================================
# Settings for E0LL2Y force field
@@
-215,6
+206,13
@@
if (UNRES_WITH_MPI)
endif(UNRES_WITH_MPI)
#=========================================
endif(UNRES_WITH_MPI)
#=========================================
+# Add 64-bit specific preprocessor flags
+#=========================================
+if (architektura STREQUAL "64")
+ set(CPPFLAGS "${CPPFLAGS} -DAMD64")
+endif (architektura STREQUAL "64")
+
+#=========================================
# Apply preprocesor flags to *.F files
#=========================================
set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
# Apply preprocesor flags to *.F files
#=========================================
set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
@@
-225,10
+223,10
@@
set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
else(UNRES_WITH_MPI)
# binary without mpi
else(UNRES_WITH_MPI)
# binary without mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
endif(UNRES_WITH_MPI)
#=========================================
endif(UNRES_WITH_MPI)
#=========================================
@@
-260,9
+258,6
@@
FILE(APPEND ${CINFO}
return
end ")
return
end ")
-#FILE(APPEND ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-# CINFO_FORMAT(CPPFLAGS)
-#)
# add include path
set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
# add include path
set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
@@
-277,7
+272,7
@@
set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/
#=========================================
add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
#=========================================
add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
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 )
+set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
@@
-286,13
+281,18
@@
set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
#=========================================
# link MPI library (libmpich.a)
if(UNRES_WITH_MPI)
#=========================================
# link MPI library (libmpich.a)
if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
+ target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
target_link_libraries( UNRES_BIN-MD xdrf )
#=========================================
endif(UNRES_WITH_MPI)
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
target_link_libraries( UNRES_BIN-MD xdrf )
#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+
+#=========================================
# TESTS
#=========================================
# TESTS
#=========================================
@@
-322,7
+322,7
@@
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
export POT=GB
export PREFIX=ala10
#-----------------------------------------------------------------------------
export POT=GB
export PREFIX=ala10
#-----------------------------------------------------------------------------
-UNRES_BIN=./${UNRES_BIN}
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
export BONDPAR=$DD/bond.parm
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
export BONDPAR=$DD/bond.parm
@@
-334,7
+334,7
@@
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 SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
export SCPPAR=$DD/scp.parm
-export SCCORPAR=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
$UNRES_BIN
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
$UNRES_BIN