X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCMakeLists.txt;h=6aa6fc6f97f5b08b598061486bd011b5ac459c74;hb=04e787c1d9ff8dde198693024cac7de49d1435b1;hp=9eab45bbfe41ccdd54e3bda9c91089bb8f5e183f;hpb=e755a6a61dfde495110cabe9ff0f245eec5db83d;p=unres.git

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index 9eab45b..6aa6fc6 100644
--- 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")
 
 
@@ -323,7 +323,11 @@ endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 target_link_libraries( UNRES_BIN-MD-M xdrf )
-
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
+else ()
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium ")
+endif ()
 #=========================================
 # Install Path
 #=========================================
@@ -408,7 +412,7 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
@@ -439,6 +443,12 @@ 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 +584,7 @@ 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}
 ")
 
@@ -600,7 +610,7 @@ if(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "GAB")
  
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+    add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
@@ -627,8 +637,8 @@ else(NOT UNRES_WITH_MPI)
 
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 # no NH in src_MD-M code
-    add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
-    add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+    add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
+    add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )   
     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )   
     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )