Arthur Roberts wrote:
Hi, all,
I am trying to run Gromacs on a P655+ with Aix 5.2.
Initially, mdrun appears to work, but always hangs.
Eventually, I get timed out from the supercomputer
with no data to show for it. Below is a link
detailing the problem:
http://cetus.mchem.washington.edu/pub/supercomputer/Mdrun-hangs-without-showing-steps.html
I appreciate your input. Your previous suggestions
have been very helpful.
Please start by running some simpler, e.g. a water box on one processor
without PME.
Then you can try to run this in parallel.
Then you try something more complicated.
Repeat all the steps with PME.
You can set the following enviroment variable for more output:
setenv LOG_BUFS 0
finally you can run the program with the -debug flag.
Best wishes,
Art
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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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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