zmiany w Cmake i dodanie sprawdzenia gradientu

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index 3884bc1..b65d077 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -35,7 +35,6 @@ set(UNRES_MDM_SRC0
        distfit.f 
        djacob.f
        econstr_local.F
-       eigen.f 
        elecont.f 
        energy_split-sep.F 
        entmcm.F
@@ -103,7 +102,7 @@ else()
   set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
-
+set(UNRES_MDM_SRC2 eigen.f)
 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 
 set(UNRES_MDM_PP_SRC
@@ -173,10 +172,10 @@ endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-ip -w" ) 
-  set(FFLAGS1 "-w -g -d2 -CA -CB" ) 
+  set(FFLAGS0 "-CB -g -ip -w" ) 
+  set(FFLAGS1 "-w -g " ) 
   set(FFLAGS2 "-w -g -00 ")
-  set(FFLAGS3 "-w -ipo " )
+  set(FFLAGS3 "-CB -g -w -ipo  " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 "-std=legacy -I. " ) 
   set(FFLAGS1 "-std=legacy -g -I. " ) 
@@ -194,8 +193,8 @@ if(UNRES_WITH_MPI)
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 
 #=========================================
@@ -309,7 +308,7 @@ set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "
 #=========================================
 # Set full unres MD-M sources
 #=========================================
-set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
+set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC2} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
 
 #=========================================
 # Build the binary

diff --git a/source/unres/src_MD-M/MD.F b/source/unres/src_MD-M/MD.F
index f65a527..b740de7 100644 (file)
--- a/source/unres/src_MD-M/MD.F
+++ b/source/unres/src_MD-M/MD.F
@@ -209,9 +209,12 @@ c Variable time step algorithm.
         write (67,'(80f10.5)') (v_transf(i),i=1,ind)
 #endif
         endif
+        call check_cartgrad
         if (mod(itime,ntwx).eq.0) then
           write (tytul,'("time",f8.2)') totT
           if(mdpdb) then
+             call check_cartgrad
+             write(iout,*) "kupa gowna"
              call hairpin(.true.,nharp,iharp)
              call secondary2(.true.)
              call pdbout(potE,tytul,ipdb)

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 1144934..e0c1cfb 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -232,6 +232,7 @@ c Variable time step algorithm.
         if (mod(itime,ntwx).eq.0) then
           write (tytul,'("time",f8.2)') totT
           if(mdpdb) then
+          call check_ecartint
              call hairpin(.true.,nharp,iharp)
              call secondary2(.true.)
              call pdbout(potE,tytul,ipdb)