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ctest ene multichain
[unres.git]
/
source
/
unres
/
src_MD
/
MREMD.F
diff --git
a/source/unres/src_MD/MREMD.F
b/source/unres/src_MD/MREMD.F
index
bb1353e
..
e443ec7
100644
(file)
--- a/
source/unres/src_MD/MREMD.F
+++ b/
source/unres/src_MD/MREMD.F
@@
-1,4
+1,3
@@
-#define DEBUG
#ifdef MPI
subroutine MREMD
implicit real*8 (a-h,o-z)
#ifdef MPI
subroutine MREMD
implicit real*8 (a-h,o-z)
@@
-720,7
+719,8
@@
c Update the time safety limiy
if (me.eq.king .or. .not. out1file)
& write (iout,*) "****** SAFETY increased to",safety," s"
endif
if (me.eq.king .or. .not. out1file)
& write (iout,*) "****** SAFETY increased to",safety," s"
endif
- if (ovrtim()) end_of_run=.true.
+ if (ovrtim() .and. me.eq.king) end_of_run=.true.
+ call MPI_Bcast(end_of_run,1,MPI_LOGICAL,king,CG_COMM,IERR)
endif
if(synflag.and..not.end_of_run) then
time02=MPI_WTIME()
endif
if(synflag.and..not.end_of_run) then
time02=MPI_WTIME()
@@
-1415,10
+1415,17
@@
cd call flush(iout)
& CG_COMM,ierr)
cd write (iout,*) "After scatter"
cd call flush(iout)
& CG_COMM,ierr)
cd write (iout,*) "After scatter"
cd call flush(iout)
- if(usampl.or.hremd.gt.0.or.homol_nset.gt.1)
- & call mpi_scatter(iremd_iset,1,mpi_integer,
+ if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then
+ call mpi_scatter(iremd_iset,1,mpi_integer,
& iset,1,mpi_integer,king,
& CG_COMM,ierr)
& iset,1,mpi_integer,king,
& CG_COMM,ierr)
+c 8/31/2015 Correction by AL: send new iset to slaves
+ if (nfgtasks.gt.1) then
+ call MPI_Bcast(11,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ endif
+
+ endif
time07=MPI_WTIME()
if (me.eq.king .or. .not. out1file) then
time07=MPI_WTIME()
if (me.eq.king .or. .not. out1file) then
@@
-1999,6
+2006,14
@@
c & (d_restart1(j,i+2*nres*il),j=1,3)
#endif
enddo
enddo
#endif
enddo
enddo
+#ifdef DEBUG
+ write (iout,*) "Conformation read",il
+ do i=1,nres
+ write (iout,'(i5,3f10.5,5x,3f10.5)')
+ & i,(d_restart1(j,i+2*nres*il),j=1,3),
+ & (d_restart1(j,nres+i+2*nres*il),j=1,3)
+ enddo
+#endif
enddo
endif
call mpi_scatter(d_restart1,3*2*nres,mpi_real,
enddo
endif
call mpi_scatter(d_restart1,3*2*nres,mpi_real,