[gmx-users] An error in parallel
luai.cpu at gmail.com
Sun Mar 30 16:08:41 CEST 2008
you are absolutly right! Thank you very much!
2008/3/30, Justin A. Lemkul <jalemkul at vt.edu>:
> Quoting shuai lu <luai.cpu at gmail.com>:
> > Hello,
> > When I processed the mdrun by " mpirun -np 4 mdrun -deffnm md -N 4 &",
> > was an error, saying "run input file md.tpr was made for 1 nodes,
> > while mdrun expected it to be for 4 nodes". Is there anybody who know
> > it means? How should I avoid it, to chang the *.mdp file?
> > Thank you!
> Use grompp -np 4. mdrun -h would have told you this, under the
> about the -np flag.
> > --
> > Lu Shuai
> > China Pharmaceutical University
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul at vt.edu | (540) 231-9080
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China Pharmaceutical University
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