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wham SAXS cutoff
[unres.git]
/
source
/
unres
/
src_MD-M
/
MREMD.F
diff --git
a/source/unres/src_MD-M/MREMD.F
b/source/unres/src_MD-M/MREMD.F
index
b3db8ab
..
493dbb5
100644
(file)
--- a/
source/unres/src_MD-M/MREMD.F
+++ b/
source/unres/src_MD-M/MREMD.F
@@
-1,4
+1,4
@@
-#define DEBUG
+c#define DEBUG
subroutine MREMD
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
subroutine MREMD
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
@@
-700,13
+700,14
@@
c Update the time safety limiy
safety=time001-time00+600
write (iout,*) "****** SAFETY increased to",safety," s"
endif
safety=time001-time00+600
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()
synflag=.false.
endif
if(synflag.and..not.end_of_run) then
time02=MPI_WTIME()
synflag=.false.
- write(iout,*) 'REMD before',me,t_bath
+c write(iout,*) 'REMD before',me,t_bath
c call mpi_gather(t_bath,1,mpi_double_precision,
c & remd_t_bath,1,mpi_double_precision,king,
c call mpi_gather(t_bath,1,mpi_double_precision,
c & remd_t_bath,1,mpi_double_precision,king,