X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FCMakeLists.txt;h=d9be5ea7579a9b294eb1feee8b1ef18b8f869f1e;hb=08b96e38d3e1534b82b14c0a8c7948e490c6cebb;hp=7006816800c3e6974ebf5973c583a911f8a51e69;hpb=59ee3097c79b95b440ec246ae84b08555f75a832;p=unres4.git

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 7006816..d9be5ea 100644
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -22,11 +22,21 @@ set(UNRES_MD_SRC0
 	 data/MPI_data.F90
 	 data/REMD_data.F90
 	 data/comm_local.F90
+         inform.F90
+	 keys.F90
+	 math2.F90
+	 iounit.F90
+	 linmin.F90
+	 minima.F90
+	 output.F90
+	 scales.F90
+         search.F90
+         optsave_dum.F90
 	 prng_32.F90
 	 math.F90
 	 random.F90
 	 geometry.F90
-	 io_base.F90
+         io_base.F90
 	 energy.F90
 	 check_bond.F90
 	 control.F90
@@ -71,8 +81,8 @@ set(UNRES_MD_SRC3
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set (CMAKE_Fortran_FLAGS_RELEASE " ")
   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
-#  set(FFLAGS0 "-fpp -c -O3 -ip " ) 
-  set(FFLAGS0 "-O3 -ip -fpp  -heap-arrays" ) 
+#  set(FFLAGS0 "-fpp -c -CB -g -ip " ) 
+  set(FFLAGS0 "-CB -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 +134,10 @@ 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 "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END -DLBFGS")
 endif()
+# set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 
 
 #=========================================
@@ -506,6 +518,7 @@ 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 +538,7 @@ 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 +556,6 @@ else(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 endif(NOT UNRES_WITH_MPI)
+
+