set(UNRES_MAJOR 3)
set(UNRES_MINOR 2)
-set(UNRES_PATCH 1)
+set(UNRES_PATCH 2)
set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
#======================================
# Set force field
if (NOT UNRES_FF)
- set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
+ set(UNRES_MD_FF "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y")
endif (NOT UNRES_FF)
if (MPI_Fortran_FOUND)
message("MPI found")
FIX_DBL_INCLUDE(MPI_Fortran_INCLUDE_PATH)
+ message(MPI_Fortran_INCLUDE_PATH)
+ message(${MPI_Fortran_INCLUDE_PATH})
+ message(MPI_Fortran_LIBRARIES)
+ message(${MPI_Fortran_LIBRARIES})
+ option(UNRES_SRUN "Use srun instead of mpiexec ?" OFF )
+ option(UNRES_MPIRUN "Use mpirun instead of mpiexec ?" OFF )
else()
message("MPI not found - disabling MPI compile flags ")
set ( UNRES_WITH_MPI "OFF")
add_subdirectory(source/unres/src_MD)
add_subdirectory(source/unres/src_MD-M)
add_subdirectory(source/unres/src_CSA)
- add_subdirectory(source/unres/src_CSA_DiL)
add_subdirectory(source/cluster/wham/src)
add_subdirectory(source/cluster/wham/src-M)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
add_subdirectory(source/cluster/unres/src)
add_subdirectory(source/xdrfpdb/src)
add_subdirectory(source/xdrfpdb/src-M)
- add_subdirectory(source/maxlik/src_CSA)
else()
add_subdirectory(source/unres/src_MD)
if(UNRES_WITH_MPI)
add_subdirectory(source/unres/src_MD-M)
add_subdirectory(source/unres/src_CSA)
- add_subdirectory(source/unres/src_CSA_DiL)
add_subdirectory(source/wham/src)
add_subdirectory(source/wham/src-M)
add_subdirectory(source/cluster/wham/src)
add_subdirectory(source/cluster/unres/src)
add_subdirectory(source/xdrfpdb/src)
add_subdirectory(source/xdrfpdb/src-M)
- add_subdirectory(source/maxlik/src_CSA)
endif(UNRES_NA_MMCE)