X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FCMakeLists.txt;h=3fa4bc823b9e1e79b908c51f485c1075b0c19cd8;hb=91b9f78d94b96277537615722323ebe03cc0a014;hp=8852d5f3a4eb6bebedf1ab7cd526b73f41d3e660;hpb=94d31d7bcffc5412d9a88a0aef46b68349b60cf3;p=unres4.git

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 8852d5f..3fa4bc8 100644
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -72,7 +72,7 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set (CMAKE_Fortran_FLAGS_RELEASE " ")
   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
 #  set(FFLAGS0 "-fpp -c -CB -g -ip " ) 
-  set(FFLAGS0 "-O3 -ip -fpp  -heap-arrays -mcmodel=medium" ) 
+  set(FFLAGS0 "-O3 -g -ip -fpp   -mcmodel=large" ) 
 #  set(FFLAGS0 "-O0 -CB -CA -g" )
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")
@@ -124,8 +124,10 @@ elseif(UNRES_MD_FF STREQUAL "4P")
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 if(UNRES_NEWGRAD)
- set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
+# set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ")
+set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END")
 endif()
+# set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 
 
 #=========================================
@@ -506,6 +508,7 @@ if(NOT UNRES_WITH_MPI)
                   
   if(UNRES_MD_FF STREQUAL "GAB")
     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+    add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )                                        
   endif(UNRES_MD_FF STREQUAL "GAB")
  
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
@@ -525,6 +528,7 @@ else(NOT UNRES_WITH_MPI)
 
   if(UNRES_MD_FF STREQUAL "GAB")
     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+    add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
   endif(UNRES_MD_FF STREQUAL "GAB")
 
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
@@ -542,4 +546,6 @@ else(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 endif(NOT UNRES_WITH_MPI)
+
+