critical change for outer field potential -debug off

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index 7a72b17..fd83ca0 100644 (file)
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -304,8 +304,11 @@ c------------------------------------------------
 #endif
 c Determine the inverse of the inertia matrix.
       call setup_MD_matrices
+      write(iout,*), "TU", dc(1,0)
 c Initialize MD
       call init_MD
+      write(iout,*), "TU2", dc(1,0)
+
       if (rest) then  
        if (me.eq.king .or. .not. out1file)
      &  write (iout,'(a60,f10.5)') "REMD restart Temperature:",t_bath
@@ -1232,8 +1235,8 @@ c-----------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       include 'COMMON.INTERACT'
                
-      real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
-     &     d_restart2(3,2*(maxres+1)*maxprocs)
+      real d_restart1(3,0:2*(maxres)*maxprocs),r_d(3,0:2*maxres),
+     &     d_restart2(3,0:2*(maxres)*maxprocs)
       real t5_restart1(5)
       integer iret,itmp
       integer*2 i_index
@@ -1259,7 +1262,10 @@ c-----------------------------------------------------------------------
      &           d_restart1,3*2*(nres+1),mpi_real,king,
      &           CG_COMM,ierr)
 
-
+C       write (*,*) dc(j,0),"TU3"
+       do j=1,3
+       dc(j,0)=c(j,1)
+       enddo
        do i=0,2*nres
          do j=1,3
            r_d(j,i)=dc(j,i)
@@ -1635,7 +1641,7 @@ c end debugging
       include 'COMMON.CHAIN'
       include 'COMMON.SBRIDGE'
       include 'COMMON.INTERACT'
-      real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
+      real d_restart1(3,0:2*(maxres)*maxprocs),r_d(3,0:2*(maxres)),
      &                 t5_restart1(5)
       integer*2 i_index
      &            (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
@@ -1822,7 +1828,7 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
       include 'COMMON.CHAIN'
       include 'COMMON.SBRIDGE'
       include 'COMMON.INTERACT'
-      real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+      real d_restart1(3,0:2*maxres*maxprocs),r_d(3,0:2*maxres),
      &                 t5_restart1(5)
       common /przechowalnia/ d_restart1
          if(me.eq.king)then
@@ -1856,7 +1862,7 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
          call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real,
      &           r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr)
 
-         do i=1,2*nres
+         do i=0,2*nres
            do j=1,3
             d_t(j,i)=r_d(j,i)
            enddo
@@ -1871,7 +1877,7 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
          endif
          call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real,
      &           r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr)
-         do i=1,2*nres
+         do i=0,2*nres
            do j=1,3
             dc(j,i)=r_d(j,i)
            enddo