X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=f51b2d732df3683331f5f8c66fe18677a4a8bfaf;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=4903ec0d7112ba2289cb908bb50588159a372441;hpb=9b46e3da575cb549a4070ee7d0c75efc729951e6;p=unres.git

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 4903ec0..f51b2d7 100644
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -56,7 +56,6 @@ c      call memmon_print_usage()
       if (me.eq.king) call cinfo
 C Read force field parameters and job setup data
       call readrtns
-      call flush(iout)
 C
       if (me.eq.king .or. .not. out1file) then
        write (iout,'(2a/)') 
@@ -137,9 +136,15 @@ c--------------------------------------------------------------------------
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
       include 'COMMON.IOUNITS'
-      if (me.eq.king .or. .not. out1file)
-     &   write (iout,*) "Calling chainbuild"
+c      if (me.eq.king .or. .not. out1file) then
+c        write (iout,*) "Calling chainbuild"
+c        call flush(iout)
+c      endif
       call chainbuild
+c      if (me.eq.king .or. .not. out1file) then
+c        write (iout,*) "Calling MD"
+c        call flush(iout)
+c      endif
       call MD
       return
       end
@@ -196,23 +201,18 @@ c---------------------------------------------------------------------------
       double precision energy(0:n_ene)
       double precision energy_long(0:n_ene),energy_short(0:n_ene)
       double precision varia(maxvar)
-<<<<<<< HEAD
       if (indpdb.eq.0)     call chainbuild
-      time00=MPI_Wtime()
       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
-=======
-      if (indpdb.eq.0) call chainbuild
 #ifdef MPI
       time00=MPI_Wtime()
 #else
       time00=tcpu()
 #endif
->>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb
       call chainbuild_cart
       print *,'dc',dc(1,0),dc(2,0),dc(3,0)
       if (split_ene) then
@@ -714,6 +714,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       common /srutu/ icall
       double precision energy(0:max_ene)
+      print *,"A TU?"
 c      do i=2,nres
 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 c        if (itype(i).ne.10) 
@@ -739,10 +740,14 @@ c      enddo
       totT=1.d0
       eq_time=0.0d0
       call read_fragments
+      print *, "AFTER read fragments"
       call chainbuild_cart
+      print *,"chainbuild_cart"
       call cartprint
+      print *,"After cartprint"
       call intout
       icall=1
+      print *,"before ETOT"
       call etotal(energy(0))
       etot = energy(0)
       call enerprint(energy(0))
@@ -750,6 +755,7 @@ c      enddo
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
   10  call check_ecartint
+      call check_ecartint
       return
   20  call check_cartgrad
       return