X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=CMakeLists.txt;h=ce545e5c28b55b39fa0a39b072635049ab148134;hb=cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6;hp=5b824dd9202ade0f02655742b040a903dd3ec294;hpb=f9e536df1fd1627429123fe8990edfcdc2cc1a9a;p=unres.git

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5b824dd..ce545e5 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -7,7 +7,7 @@ project(UNRESPACK Fortran C)
 
 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})
 
 #======================================
@@ -116,7 +116,7 @@ set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install di
 
 # 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)
 
@@ -144,6 +144,12 @@ find_package(MPI QUIET)
 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")
@@ -196,7 +202,6 @@ if(UNRES_NA_MMCE)
   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)
@@ -212,6 +217,5 @@ else()
   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)