ctest checkgrad_dfa fgproc=2

[unres.git] / source / unres / src-HCD-5D / CMakeLists.txt

diff --git a/source/unres/src-HCD-5D/CMakeLists.txt b/source/unres/src-HCD-5D/CMakeLists.txt
index 211072c..1cbe55b 100644 (file)
--- a/source/unres/src-HCD-5D/CMakeLists.txt
+++ b/source/unres/src-HCD-5D/CMakeLists.txt
@@ -69,7 +69,7 @@ set(UNRES_MDM_SRC0
         ran.f
         randgens.f 
         rattle.F 
-        readpdb.F
+        readpdb-mult.F
         readrtns_CSA.F 
         refsys.f 
         regularize.F
@@ -102,6 +102,7 @@ set(UNRES_MDM_SRC0
          fdisy.f fdiag.f machpd.f kinetic_CASC.F
          contact_cp.F
          make_xx_list.F
+         int_from_cart.F
 )
 
 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
@@ -146,7 +147,7 @@ set(UNRES_MDM_PP_SRC
        q_measure.F
        ran.f
        rattle.F 
-       readpdb.F 
+       readpdb-mult.F 
        readrtns_CSA.F 
        regularize.F
        rmdd.f 
@@ -174,6 +175,7 @@ set(UNRES_MDM_PP_SRC
         muca_md.F
         contact_cp.F
         make_xx_list.F
+        int_from_cart.F
 ) 
 
 if(UNRES_DFA)
@@ -238,13 +240,16 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 elseif(UNRES_MD_FF STREQUAL "4P")
   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 if(UNRES_DFA)
  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 endif(UNRES_DFA)
 
+if(UNRES_5D)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+endif()
 
 #=========================================
 # System specific flags
@@ -301,16 +306,22 @@ set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 #  Setting binary name
 #========================================
+
+set(DFA "")
+set(HCD-5D "")
+if(UNRES_DFA)
+ set(DFA "_DFA")
+endif()
+if(UNRES_5D)
+ set(HCD-5D "_HCD-5D")
+endif()
+
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  if(UNRES_DFA)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D_DFA.exe")
-  else(UNRES_DFA)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-  endif(UNRES_DFA)
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_HCD-5D.exe")
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
@@ -368,6 +379,8 @@ endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 target_link_libraries( UNRES_BIN-MD-M xdrf )
+#
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 
 #=========================================
 # Install Path
@@ -1199,6 +1212,7 @@ else(NOT UNRES_WITH_MPI)
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+     add_test(NAME UNRES_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
      add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
     endif()