cmake -mcmodel=medium -shared-intel

[unres.git] / source / unres / src_MD-M / CMakeLists.txt

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index fabee5f..03a4515 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -162,15 +162,15 @@ endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-ip -w" ) 
-  set(FFLAGS1 "-w -g -d2 -CA -CB" ) 
-  set(FFLAGS2 "-w -g -00 ")
-  set(FFLAGS3 "-w -ipo " )
+  set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel " ) 
+  set(FFLAGS1 "-w -g -d2 -CA -CB -mcmodel=medium -shared-intel " ) 
+  set(FFLAGS2 "-w -g -00 -mcmodel=medium -shared-intel ")
+  set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-std=legacy -I. " ) 
-  set(FFLAGS1 "-std=legacy -g -I. " ) 
-  set(FFLAGS2 "-std=legacy -I. ")
-  set(FFLAGS3 "-std=legacy -I. " )
+  set(FFLAGS0 "-std=legacy -I. -mcmodel=medium " ) 
+  set(FFLAGS1 "-std=legacy -g -I. -mcmodel=medium " ) 
+  set(FFLAGS2 "-std=legacy -I. -mcmodel=medium ")
+  set(FFLAGS3 "-std=legacy -I. -mcmodel=medium " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -323,6 +323,7 @@ endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 target_link_libraries( UNRES_BIN-MD-M xdrf )
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 
 #=========================================
 # Install Path
@@ -439,6 +440,12 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
@@ -574,7 +581,7 @@ export PATTERN=$DD/patterns.cart
 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v NaN
 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 ")