X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=59c6b64b227b335d85c0ddbd418008e57f6c4d29;hb=e12c8db731e266c6e38b2f5883f3ae7c15bbfb98;hp=642b3618851018c7bc1fe680e817fbc0792c908c;hpb=0c5fb524ca994d617a32adfb678302e2f3dcef1e;p=unres.git

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 642b361..59c6b64 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"
-      call chainbuild
+c      if (me.eq.king .or. .not. out1file) then
+c        write (iout,*) "Calling chainbuild"
+c        call flush(iout)
+c      endif
+!      call chainbuild
+      if (me.eq.king .or. .not. out1file) then
+        write (iout,*) "Calling MD"
+        call flush(iout)
+      endif
       call MD
       return
       end
@@ -154,9 +159,9 @@ c---------------------------------------------------------------------------
       include 'COMMON.CONTROL'
       include 'COMMON.IOUNITS'
       include 'COMMON.REMD'
-      if (me.eq.king .or. .not. out1file)
-     &   write (iout,*) "Calling chainbuild"
-      call chainbuild
+!      if (me.eq.king .or. .not. out1file)
+!     &   write (iout,*) "Calling chainbuild"
+!      call chainbuild
       if (me.eq.king .or. .not. out1file)
      &   write (iout,*) "Calling REMD"
       if (remd_mlist) then 
@@ -196,7 +201,13 @@ 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
@@ -703,6 +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) 
@@ -728,10 +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))
@@ -739,6 +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