X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Flagrangian_lesyng.F;h=0c188a9f86b19f6ba67cc0b13439c21cd284927f;hb=48ae9e01d2dd6571fa2cca6c704dc04f86e5fd7b;hp=eb08eb79ff9a3772d52e3e164359c810a4ae3a2f;hpb=cc6bfed2a73175fb7329acdd60f3d89d9f25afbb;p=unres.git

diff --git a/source/unres/src_MD/lagrangian_lesyng.F b/source/unres/src_MD/lagrangian_lesyng.F
index eb08eb7..0c188a9 100644
--- a/source/unres/src_MD/lagrangian_lesyng.F
+++ b/source/unres/src_MD/lagrangian_lesyng.F
@@ -184,6 +184,7 @@ c sites (dimen1)
       endif
 #endif
 c      write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+       write (iout,*) "The number of degrees of freedom ",dimen3
 c  Zeroing out A and fricmat
       do i=1,dimen
         do j=1,dimen
@@ -217,7 +218,7 @@ c  Diagonal elements of the dX part of A and the respective friction coefficient
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
-        iti=iabs(itype(i))
+        iti=itype(i)
         massvec(ii)=msc(iti)
         if (iti.ne.10) then
           ind1=ind1+1
@@ -230,7 +231,7 @@ c  Off-diagonal elements of the dX part of A
       ind=0
       k=nct-nnt
       do i=nnt,nct
-        iti=iabs(itype(i))
+        iti=itype(i)
         ind=ind+1
         do j=nnt,i
           ii = ind
@@ -499,7 +500,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.TIME1'
       include 'COMMON.MD'
       double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
-     &time01
+     &,time01,zcopy(dimen3)
 #ifdef MPI
       if (nfgtasks.gt.1) then
         if (fg_rank.eq.0) then
@@ -520,7 +521,10 @@ c        call MPI_Barrier(FG_COMM,IERROR)
         time00=MPI_Wtime()
         call MPI_Scatterv(z,ng_counts(0),ng_start(0),
      &    MPI_DOUBLE_PRECISION,
-     &    z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+     &    zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+         do i=1,3*my_ng_count
+           z(i)=zcopy(i)
+         enddo
 c        write (2,*) "My chunk of z"
 c        do i=1,3*my_ng_count
 c          write (2,*) i,z(i)
@@ -651,7 +655,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.LANGEVIN.lang0'
 #endif
       double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
-     &time01
+     &,time01,zcopy(dimen3)
 #ifdef MPI
       if (nfgtasks.gt.1) then
         if (fg_rank.eq.0) then
@@ -665,7 +669,11 @@ c        call MPI_Barrier(FG_COMM,IERROR)
         time00=MPI_Wtime()
         call MPI_Scatterv(z,ng_counts(0),ng_start(0),
      &    MPI_DOUBLE_PRECISION,
-     &    z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+     &    zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+
+         do i=1,3*my_ng_count
+          z(i)=zcopy(i)
+         enddo
 c        write (2,*) "My chunk of z"
 c        do i=1,3*my_ng_count
 c          write (2,*) i,z(i)