[gmx-users] REMD in one nodes with two processors

[Dongsheng Zhang]

Marcus,

Thank you for your suggestion. I try it. The computer gives me the same
error message. The problem is that the program always looks for
replica.tpr instead of replica0.tpr and replica1.tpr. I don't know why.


Best wishes!


Dongsheng


On Thu, 2006-05-04 at 18:38 +0200, Marcus Kubitzki wrote:
> If you use the -deffnm option, you do not need -s, b/c it is
> already accounted for with the -deffnm.
> Marcus
> 
> Dongsheng Zhang wrote:
> > David,
> > 
> > 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
> > -multi option. 
> > 
> > 
> > Best wishes!
> > 
> > 
> > Dongsheng
> > 
> > 
> > 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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> >>
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