X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FMREMD.f90;h=0630c7dec76949b325d688804125beb756b02aef;hb=d9408016c2011e3dade935da06f883a2665bb73b;hp=ef6ac045e09904c6336cb4895cab73ed7a73f58e;hpb=affbf55b871a9bcc8fdb91efeb8e6bf7a3d8d003;p=unres4.git

diff --git a/source/unres/MREMD.f90 b/source/unres/MREMD.f90
index ef6ac04..0630c7d 100644
--- a/source/unres/MREMD.f90
+++ b/source/unres/MREMD.f90
@@ -193,8 +193,8 @@
 !d       print '(i4,a6,100i4)',me,' ndown',(ndown(i),i=0,ndown(0))
 
 !el  common /przechowalnia/
-       if(.not.allocated(d_restart1)) allocate(d_restart1(3,nres2*nodes))
-       if(.not.allocated(d_restart2)) allocate(d_restart2(3,nres2*nodes))
+       if(.not.allocated(d_restart1)) allocate(d_restart1(3,(nres2+1)*nodes))
+       if(.not.allocated(d_restart2)) allocate(d_restart2(3,(nres2+1)*nodes))
        if(.not.allocated(p_c)) allocate(p_c(3,(nres2+2)*nodes))
 !el-------------
 
@@ -1331,7 +1331,7 @@
                
 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs),&
 !el           d_restart2(3,2*nres*maxprocs)
-      real(kind=4) :: r_d(3,2*nres)
+      real(kind=4) :: r_d(3,0:2*nres)
       real(kind=4) :: t5_restart1(5)
       integer :: iret,itmp
       integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200)
@@ -1349,23 +1349,26 @@
             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+3,mpi_real,&
+                 d_restart1,3*2*nres+3,mpi_real,king,&
                  CG_COMM,ierr)
+       do j=1,3
+       dc(j,0)=c(j,1)
+       enddo
 
 
-       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+3,mpi_real,&
+                 d_restart2,3*2*nres+3,mpi_real,king,&
                  CG_COMM,ierr)
 
        if(me.eq.king) then
@@ -1394,16 +1397,16 @@
          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
@@ -1454,16 +1457,16 @@
          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
@@ -1744,7 +1747,7 @@
 !      include 'COMMON.SBRIDGE'
 !      include 'COMMON.INTERACT'
 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs)
-      real(kind=4) :: r_d(3,2*nres),t5_restart1(5)
+      real(kind=4) :: r_d(3,0:2*nres),t5_restart1(5)
       integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200)
       !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
 !el      common /przechowalnia/ d_restart1
@@ -1821,45 +1824,45 @@
 
          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)
             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+3,mpi_real,&
+                 r_d,3*2*nres+3,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
 !                read(irest2,'(3e15.5)') 
 !     &                (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+3,mpi_real,&
+                 r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
+         do i=0,2*nres
            do j=1,3
             dc(j,i)=r_d(j,i)
            enddo
@@ -1931,7 +1934,7 @@
 !      include 'COMMON.SBRIDGE'
 !      include 'COMMON.INTERACT'
 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs)
-      real(kind=4) :: r_d(3,2*nres),t5_restart1(5)
+      real(kind=4) :: r_d(3,0:2*nres),t5_restart1(5)
 !el      common /przechowalnia/ d_restart1
 
       integer :: i,j,il,ierr
@@ -1958,16 +1961,16 @@
 
          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+3,mpi_real,&
+                 r_d,3*2*nres+3,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
@@ -1976,13 +1979,13 @@
               do il=0,nodes-1
                do i=1,2*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)
-         do i=1,2*nres
+         call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
+                 r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
+         do i=0,2*nres
            do j=1,3
             dc(j,i)=r_d(j,i)
            enddo