intoduction of quartic restrains in multichain, bugfix in single chain

[unres.git] / source / unres / src_MD-M / unres.F

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index ff1d572..ee926b3 100644 (file)
--- 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/)') 
@@ -132,9 +131,15 @@ 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
@@ -188,6 +193,7 @@ c---------------------------------------------------------------------------
       common /srutu/ icall
       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
       time00=MPI_Wtime()
       call chainbuild_cart
@@ -599,11 +605,11 @@ c Broadcast the order to compute internal coordinates to the slaves.
       write (istat,'(a5,20a12)')"#    ",
      &   (wname(print_order(i)),i=1,nprint_ene)
       write (istat,'("#    ",20(1pe12.4))')
-         (weights(print_order(i)),i=1,nprint_ene)
+     &   (weights(print_order(i)),i=1,nprint_ene)
       if (refstr) then
         write (istat,'(a5,20a12)')"#    ",
      &   (ename(print_order(i)),i=1,nprint_ene),
-     &   ,"ETOT total","RMSD","nat.contact","nnt.contact"
+     &   "ETOT total","RMSD","nat.contact","nnt.contact"
       else
         write (istat,'(a5,14a12)')"#    ",
      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
@@ -670,6 +676,7 @@ 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) 
@@ -695,10 +702,14 @@ 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))
@@ -706,6 +717,7 @@ c      enddo
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
   10  call check_ecartint
+      call check_ecartint
       return
   20  call check_cartgrad
       return