[gmx-users] REMD in one nodes with two processors
dong at pampas.chem.purdue.edu
Thu May 4 18:29:00 CEST 2006
Thank you for your reply. I have provided replica0.tpr and replica1.tpr,
but the program looks for replica.tpr. It surprises me.
I have also tried to run
/home/brasilia/dong/mdrun_mpi -np 2 -replex 500 -reseed -1 -multi -s
replica0 replica1 -deffnm replica -N 2 -v >& zevel
It doesn't work either (complains only one replica: Nothing to exchange
with only one replica). it seems the program does not recognize the
On Thu, 2006-05-04 at 18:11 +0200, David van der Spoel wrote:
> Dongsheng Zhang wrote:
> > Dear gmx users,
> > I have trouble to run REMD on one node with two processors. The command
> > I used is
> > /home/brasilia/dong/mdrun_mpi -np 2 -replex 500 -reseed -1 -multi -s
> > replica -deffnm replica -N 2 -v >& zevel
> > the error message is:
> > Can not open file:
> > replica.tpr
> you need replica0 and replica1.tpr
> > This error message looks strange to me. Because I have used -multi, the
> > program should look for replica0.tpr and replica1.tpr. Could anyone
> > point out what's wrong in my command?
> > Thank you in advance!
> > Dongsheng
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