correction in restart - adding dc0 -critical bug

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 6650c5a..e9fc191 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -249,10 +249,10 @@ C          call check_ecartint
         if (rstcount.eq.1000.or.itime.eq.n_timestep) then
            open(irest2,file=rest2name,status='unknown')
            write(irest2,*) totT,EK,potE,totE,t_bath
-           do i=1,2*nres
+           do i=0,2*nres
             write (irest2,'(3e15.5)') (d_t(j,i),j=1,3)
            enddo
-           do i=1,2*nres
+           do i=0,2*nres
             write (irest2,'(3e15.5)') (dc(j,i),j=1,3)
            enddo
           close(irest2)

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index f29b6b5..7a72b17 100644 (file)
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -572,10 +572,10 @@ C            call enerprint(remd_ene(0,i))
            endif
            open(irest2,file=rest2name,status='unknown')
            write(irest2,*) totT,EK,potE,totE,t_bath
-           do i=1,2*nres
+           do i=0,2*nres
             write (irest2,'(3e15.5)') (d_t(j,i),j=1,3)
            enddo
-           do i=1,2*nres
+           do i=0,2*nres
             write (irest2,'(3e15.5)') (dc(j,i),j=1,3)
            enddo
            if(usampl) then
@@ -1232,8 +1232,8 @@ c-----------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       include 'COMMON.INTERACT'
                
-      real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
-     &     d_restart2(3,2*maxres*maxprocs)
+      real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
+     &     d_restart2(3,2*(maxres+1)*maxprocs)
       real t5_restart1(5)
       integer iret,itmp
       integer*2 i_index
@@ -1250,23 +1250,23 @@ c-----------------------------------------------------------------------
      &      t_restart1,5,mpi_real,king,CG_COMM,ierr)
 
 
-       do i=1,2*nres
+       do i=0,2*nres
          do j=1,3
            r_d(j,i)=d_t(j,i)
          enddo
        enddo
-       call mpi_gather(r_d,3*2*nres,mpi_real,
-     &           d_restart1,3*2*nres,mpi_real,king,
+       call mpi_gather(r_d,3*2*(nres+1),mpi_real,
+     &           d_restart1,3*2*(nres+1),mpi_real,king,
      &           CG_COMM,ierr)
 
 
-       do i=1,2*nres
+       do i=0,2*nres
          do j=1,3
            r_d(j,i)=dc(j,i)
          enddo
        enddo
-       call mpi_gather(r_d,3*2*nres,mpi_real,
-     &           d_restart2,3*2*nres,mpi_real,king,
+       call mpi_gather(r_d,3*2*(nres+1),mpi_real,
+     &           d_restart2,3*2*(nres+1),mpi_real,king,
      &           CG_COMM,ierr)
 
        if(me.eq.king) then
@@ -1295,16 +1295,18 @@ c-----------------------------------------------------------------------
          enddo
 
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call 
+     &      xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
             enddo
            enddo
          enddo
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat_(ixdrf, d_restart2(j,i+2*nres*il), iret)
+             call 
+     & xdrffloat_(ixdrf, d_restart2(j,i+2*(nres+1)*il), iret)
             enddo
            enddo
          enddo
@@ -1355,16 +1357,18 @@ c-----------------------------------------------------------------------
          enddo
 
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call 
+     &    xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
             enddo
            enddo
          enddo
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat(ixdrf, d_restart2(j,i+2*nres*il), iret)
+             call
+     &  xdrffloat(ixdrf, d_restart2(j,i+2*(nres+1)*il), iret)
             enddo
            enddo
          enddo
@@ -1631,7 +1635,7 @@ c end debugging
       include 'COMMON.CHAIN'
       include 'COMMON.SBRIDGE'
       include 'COMMON.INTERACT'
-      real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+      real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
      &                 t5_restart1(5)
       integer*2 i_index
      &            (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
@@ -1707,45 +1711,47 @@ c end debugging
 
          if(me.eq.king)then
               do il=0,nodes-1
-               do i=1,2*nres
+               do i=0,2*nres
 c                read(irest2,'(3e15.5)') 
 c     &                (d_restart1(j,i+2*nres*il),j=1,3)
             do j=1,3
 #ifdef AIX
-             call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
 #else
-             call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
 #endif
             enddo
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,
-     &           r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
+         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
          enddo
          if(me.eq.king)then 
               do il=0,nodes-1
-               do i=1,2*nres
+               do i=0,2*nres
 c                read(irest2,'(3e15.5)') 
 c     &                (d_restart1(j,i+2*nres*il),j=1,3)
             do j=1,3
 #ifdef AIX
-             call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call 
+     &   xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
 #else
-             call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call 
+     &   xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
 #endif
             enddo
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,
-     &           r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
-         do i=1,2*nres
+         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=0,2*nres
            do j=1,3
             dc(j,i)=r_d(j,i)
            enddo
@@ -1841,14 +1847,14 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
 
          if(me.eq.king)then
               do il=0,nodes-1
-               do i=1,2*nres
+               do i=0,2*nres
                 read(irest2,'(3e15.5)') 
-     &                (d_restart1(j,i+2*nres*il),j=1,3)
+     &                (d_restart1(j,i+2*(nres+1)*il),j=1,3)
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,
-     &           r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
+         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 j=1,3
@@ -1857,14 +1863,14 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
          enddo
          if(me.eq.king)then 
               do il=0,nodes-1
-               do i=1,2*nres
+               do i=0,2*nres
                 read(irest2,'(3e15.5)') 
-     &                (d_restart1(j,i+2*nres*il),j=1,3)
+     &                (d_restart1(j,i+2*(nres+1)*il),j=1,3)
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,
-     &           r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
+         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 j=1,3
             dc(j,i)=r_d(j,i)

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index ce4c59f..8172868 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -2427,10 +2427,11 @@ c-------------------------------------------------------------------------------
       open(irest2,file=rest2name,status='unknown')
       read(irest2,*) totT,EK,potE,totE,t_bath
       totTafm=totT
-      do i=1,2*nres
+      do i=0,2*nres
          read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
       enddo
-      do i=1,2*nres
+C WARING IN OUTER FIELD CRITICAL CORRECTION TO CHANGE i=0
+      do i=0,2*nres
          read(irest2,'(3e15.5)') (dc(j,i),j=1,3)
       enddo
       if(usampl) then