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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--
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
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