X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FCMakeLists.txt;h=86190a2fffea0e9004d3c6bdb882e75f520fb085;hb=bc23440fbe68672d430f71f22f46b11265f003db;hp=cbebccf26546568dfdf526157db776c5f6251317;hpb=93156c3542905e5b694a64496717b10b9c6a49a8;p=unres4.git

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index cbebccf..86190a2 100644
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -46,7 +46,7 @@ set(UNRES_MD_SRC0
 
 if(UNRES_NEWGRAD)
  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} 
-       fdisy.F90 fdiag.f90 machpd.f90 
+       fdisy.F90 fdiag.F90 machpd.F90 
        quindibisectok.F90
        quindet2ok.F90)
 endif()
@@ -70,9 +70,9 @@ set(UNRES_MD_SRC3
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set (CMAKE_Fortran_FLAGS_RELEASE " ")
-  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
-#  set(FFLAGS0 "-fpp -c -O3 -ip " ) 
-  set(FFLAGS0 "-CB -g -ip -fpp  -heap-arrays" ) 
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
+#  set(FFLAGS0 "-fpp -c -CB -g -ip " ) 
+  set(FFLAGS0 "-CB -g -ip -fpp  -heap-arrays -mcmodel=medium" ) 
 #  set(FFLAGS0 "-O0 -CB -CA -g" )
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")
@@ -506,6 +506,7 @@ 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 +526,7 @@ 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 +544,6 @@ else(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 endif(NOT UNRES_WITH_MPI)
+
+