io_base.f90
energy.f90
check_bond.f90
- control.f90
+ control.F90
MPI.f90
regularize.f90
- compare.f90
+ compare.F90
map.f90
muca_md.f90
MCM_MD.f90
REMD.f90
)
+if(UNRES_NEWGRAD)
+ set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
+ fdisy.f90 fdiag.f90 machpd.f90
+ quindibisectok.F90
+ quindet2ok.F90)
+endif()
+
set(UNRES_MD_SRC1
data/minim_data.f90
)
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set (CMAKE_Fortran_FLAGS_RELEASE " ")
set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
- set(FFLAGS0 "-fpp -c -O3 -ip " )
+# set(FFLAGS0 "-fpp -c -O3 -ip " )
+ set(FFLAGS0 "-CB -g -ip -fpp -heap-arrays" )
set(FFLAGS1 "-fpp -c -O " )
set(FFLAGS2 "-fpp -c -g -CA -CB ")
set(FFLAGS3 "-fpp -c -g -O0 " )
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
+if(UNRES_NEWGRAD)
+ set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
+endif()
+
+
#=========================================
# System specific flags
#=========================================
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+ if(UNRES_NEWGRAD)
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
+ else()
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+ endif()
else(UNRES_WITH_MPI)
# binary without mpi
- set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+ if(UNRES_NEWGRAD)
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
+ else()
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+ endif()
endif(UNRES_WITH_MPI)
#=========================================
#=========================================
# Build the binary
#=========================================
-add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
-set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
+add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
#=========================================
# link MPI library (libmpich.a)
if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
+ target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( UNRES_BIN-MD xdrf )
+target_link_libraries( UNRES_BIN xdrf )
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
#=========================================
# TESTS