X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2FCMakeLists.txt;h=f17a4b474e15eed2a2b434221a62aeb9e177fa6c;hb=2c5996aab7918ea07e7bea03f98fbe9bfd46ced0;hp=b58dda7075b78792aab371461a3abbfb52e7e358;hpb=b06353d7835700d7babe0942759156ff85eb3b1a;p=unres.git

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index b58dda7..f17a4b4 100644
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -96,9 +96,9 @@ set(UNRES_WHAM_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-mcmodel=medium -shared-intel  -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+  set(FFLAGS0 "-std=legacy -mcmodel=medium -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 else ()
-  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )   
+  set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )   
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -252,6 +252,17 @@ install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
      set (boot_lam "")
   endif()
 
+  if (UNRES_SRUN)
+   set (np "-n")
+   set (mpiexec "srun")
+  elseif(UNRES_MPIRUN)
+   set (np "-np")
+   set (mpiexec "mpirun")
+  else()
+   set (np "-np")
+   set (mpiexec "mpiexec")
+  endif()
+
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 "#!/bin/sh
@@ -279,7 +290,7 @@ export SIDEP=$DD/contact.3.parm
 export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
-mpiexec ${boot_lam} -np $2 $WHAM_BIN 
+${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
 ./wham_check.sh $1 
 ")