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

[Marcus Kubitzki]

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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-- 
Marcus Kubitzki
Max Planck Institute for Biophysical Chemistry
Computational Biomolecular Dynamics Group
Am Fassberg 11
D-37077 Göttingen
Germany
phone: ++49-551-2012312
fax: ++49-551-2012302
Email: mkubitz[at]gwdg.de
www: http://www.mpibpc.mpg.de/groups/de_groot/