X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2FCMakeLists.txt;h=3fa4bc823b9e1e79b908c51f485c1075b0c19cd8;hb=91b9f78d94b96277537615722323ebe03cc0a014;hp=98ec447e71448fc0336700023460c18bdf4aebf6;hpb=df2469d9ac903d93889867f4e50e9bf6c428c1c6;p=unres4.git

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 98ec447..3fa4bc8 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 "-O3 -ip -fpp  -heap-arrays" ) 
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
+#  set(FFLAGS0 "-fpp -c -CB -g -ip " ) 
+  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 ")
@@ -111,6 +111,10 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DNEWCORR -DCORRCD" )
+
 
 #=========================================
 #  Settings for 4P force field
@@ -120,8 +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 ")
 
 
 #=========================================
@@ -502,6 +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")
@@ -521,6 +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")
@@ -538,4 +546,6 @@ else(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 endif(NOT UNRES_WITH_MPI)
+
+