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

[Dongsheng Zhang]

Dear David,

I had tried mpirun before, it didn't work either. the command was:
mpirun -np 2 n1 /home/brasilia/dong/mdrun_mpi_MC  -replex 500 -reseed -1
-multi -s replica -deffnm replica -N 2 -v >& zevel

 Because the two processors are in one node, so I changed my command to
( and go to the local node n1 to submit the job):

/home/brasilia/dong/mdrun_mpi -np 2 -replex 500 -reseed -1 -multi -s
replica -deffnm replica -N 2 -v >& zevel

Could you please tell me if there is any way to check if the program can
recognize -multi option?

Thank you!


Dongsheng



On Thu, 2006-05-04 at 19:13 +0200, David van der Spoel wrote:
> Dongsheng Zhang wrote:
> > 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.
> > 
> use mpirun
> search mailinglist
> > 
> > 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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