On October 28, 2010 at 4:05 AM fancy2012 <fancy2...@yeah.net> wrote:
Dear GMX users,I have a problem when I run gromacs-4.5.1 on a cluster, I can only do paralleled running using 1 node, which is 8-cpu, but when I use more nodes, it will abort abnormally. Could someone help me figure it out? Thanks very much!
Gromacs 4.5.1 is somewhat viral on cpu (takes all of them if not told otherwise). I you submit multiple jobs to a node without telling gromacs (ie. mdrun) how many cpus to use, all the jobs will use all the cpus simultaneously. This can cause job failure.
All the best,fancy
TJ Mustard
Email: musta...@onid.orst.edu
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