[gmx-users] "Floating point exception" for g_rms

[Justin Lemkul]

On 6/20/15 7:54 AM, Zhang, Cheng wrote:
> Dear GROMACS experts,
>
> (Relevant files can be found on https://copy.com/7DMkn6OxJBqEZtqh)
>
>
> I have been told in the error file:
>
>
> ... ...
>
> Reading frame    1700 time 17000.000
>
> Reading frame    1800 time 18000.000
>
> Reading frame    1900 time 19000.000
>
> Reading frame    2000 time 20000.000   --------------------------------------------------------------------------
>
> mpirun noticed that process rank 0 with PID 31111 on node node-080 exited on signal 8 (Floating point exception).
>
> --------------------------------------------------------------------------
>
>
> when I tried to submit a job with commandline below on our cluster:
>
>
> echo "2 2" | gerun g_rms -s md_0_1.tpr -f md_0_1.xtc
>
>
> Can I ask what is incorrect in my job? Thank you very much.
>

Don't run analysis tools in parallel.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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