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switched to CMake FindMPI module in all source files that use MPI
[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
e1694d9
..
1c4a879
100644
(file)
--- a/
source/unres/src_MD/CMakeLists.txt
+++ b/
source/unres/src_MD/CMakeLists.txt
@@
-161,15
+161,20
@@
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-std=legacy -I. " )
set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-std=legacy -I. " )
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+ set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
+ set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
+ set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
+ set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add MPI compiler flags
if(UNRES_WITH_MPI)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add MPI compiler flags
if(UNRES_WITH_MPI)
- set(FFLAGS0 "${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 ${FFLAGS0} )
@@
-212,6
+217,9
@@
elseif (Fortran_COMPILER_NAME STREQUAL "f95")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+ # Add old gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
else(Fortran_COMPILER_NAME STREQUAL "ifort")
# Default preprocessor flag
set(CPPFLAGS "${CPPFLAGS} -DPGI")
else(Fortran_COMPILER_NAME STREQUAL "ifort")
# Default preprocessor flag
set(CPPFLAGS "${CPPFLAGS} -DPGI")
@@
-293,13
+301,19
@@
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
+#=========================================
+
+install(TARGETS UNRES_BIN-MD RUNTIME DESTINATION unrespack/bin)
+
+#=========================================
# TESTS
#=========================================
# TESTS
#=========================================
@@
-323,6
+337,13
@@
target_link_libraries( UNRES_BIN-MD xdrf )
#=========================================
# test_single_ala.sh
#=========================================
#=========================================
# test_single_ala.sh
#=========================================
+#
+# Set parmaeters depending on force field
+if(UNRES_MD_FF STREQUAL "GAB")
+ set(UNRES_BONDPAR "bond.parm")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+ set(UNRES_BONDPAR "bond_AM1.parm")
+endif(UNRES_MD_FF STREQUAL "GAB")
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
@@
-332,7
+353,7
@@
export PREFIX=ala10
UNRES_BIN=./${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
UNRES_BIN=./${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/${UNRES_BONDPAR}
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm