Dongsheng Zhang wrote:
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
remove the -N 2 -multi -deffnm replica options and try again.
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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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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