Re: [AMBER] sander.MPI

From: David A Case <case.biomaps.rutgers.edu>
Date: Tue, 18 Dec 2012 09:18:21 -0500

On Tue, Dec 18, 2012, Fabian Glaser wrote:
>
> HYDU_create_process (./utils/launch/launch.c:94): execvp error on file
> 3SO6_clean_prod_3.rst (No such file or directory)

I don't have the answer, but the error is quite odd: Amber would never be
doing an execvp on the rst file. Have you really triple-checked that the
*identical* script works on one node but fails on two? For example, if your
script had something like this:

  mpirun -np 8 /blah/blah/sander.MPI -O -i mdin -p prmtop -r \
    3SO6_clean_prod_3.rst -c incprd ....

And the backslash at the end of the first line got lost, the script would end
up trying to execute a file called "3SO6_clean_prod_3.rst".

Of course, this is a made-up example. But my point is that you may be looking
in the wrong place for the error. Try moving arguments around. Try a short
run with no named restart file. Try a run where one of the input files is
deliberately mis-typed. Try a sander.MPI run with no arguments whatsoever.

The idea is to narrow down the error, which may have nothing to do with not
finding the output file on some node. Can you get *any* sander.MPI job to run
on more than one node?

...good luck...dac


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Received on Tue Dec 18 2012 - 06:30:03 PST
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