X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=03576c457a892eee2ea5e3604b0deb1c58eb0db8;hb=1da46eb74716196afa787cc6f77d7079d1e8ce0b;hp=b1ddb28e309627732103a9338cf5b0764f240b71;hpb=742b48d64c555b4b40cb9bfa68d9bf987cb1ea57;p=unres.git

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index b1ddb28..03576c4 100644
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -52,7 +52,7 @@ c      call memmon_print_usage()
 
       call init_task
       if (me.eq.king)
-     & write(iout,*)'### LAST MODIFIED  4/25/08 7:29PM by adam'  
+     & write(iout,*)'### LAST MODIFIED  11/22/15 10:36PM by czarek'  
       if (me.eq.king) call cinfo
 C Read force field parameters and job setup data
       call readrtns
@@ -196,13 +196,20 @@ c---------------------------------------------------------------------------
       double precision energy(0:n_ene)
       double precision energy_long(0:n_ene),energy_short(0:n_ene)
       double precision varia(maxvar)
-      if (indpdb.eq.0) call chainbuild
+      if (indpdb.eq.0)     call chainbuild
+      print *,'dc',c(1,1)
+      if (indpdb.ne.0) then
+      dc(1,0)=c(1,1)
+      dc(2,0)=c(2,1)
+      dc(3,0)=c(3,1)
+      endif
 #ifdef MPI
       time00=MPI_Wtime()
 #else
       time00=tcpu()
 #endif
       call chainbuild_cart
+      print *,'dc',dc(1,0),dc(2,0),dc(3,0)
       if (split_ene) then
        print *,"Processor",myrank," after chainbuild"
        icall=1
@@ -231,7 +238,9 @@ c---------------------------------------------------------------------------
       etot =etota
       call enerprint(energy(0))
       call hairpin(.true.,nharp,iharp)
+        print *,'after hairpin'
       call secondary2(.true.)
+        print *,'after secondary'
       if (minim) then
 crc overlap test
         if (overlapsc) then 
@@ -275,8 +284,10 @@ crc overlap test
 #endif
         print *,'# eval/s',evals
         print *,'refstr=',refstr
-        call hairpin(.true.,nharp,iharp)
+        call hairpin(.false.,nharp,iharp)
+        print *,'after hairpin'
         call secondary2(.true.)
+        print *,'after secondary'
         call etotal(energy(0))
         etot = energy(0)
         call enerprint(energy(0))