[gmx-users] REMD in one nodes with two processors
mkubitz at gwdg.de
Thu May 4 18:38:12 CEST 2006
If you use the -deffnm option, you do not need -s, b/c it is
already accounted for with the -deffnm.
Dongsheng Zhang wrote:
> 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!
> 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:
>>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!
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