[gmx-users] on a MD run notice

Justin Lemkul jalemkul at vt.edu
Wed May 6 17:18:41 CEST 2015

On 5/6/15 11:00 AM, Brett wrote:
> Dear All,
> For a NVT equilibration MD, I got the following notice. Will you please advice me whether the notice just told me I have wasted my computation resource, or I need to redo my NVT equilibration.

It's just performance loss; there's nothing wrong (from this message) with the 


> I am looking forward to getting your reply.
> Brett
> verage load imbalance: 7.7 %
>   Part of the total run time spent waiting due to load imbalance: 3.8 %
>   Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 %
>   Average PME mesh/force load: 0.228
>   Part of the total run time spent waiting due to PP/PME imbalance: 9.3 %
> NOTE: 9.3 % performance was lost because the PME ranks
>        had less work to do than the PP ranks.
>        You might want to decrease the number of PME ranks
>        or decrease the cut-off and the grid spacing.


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


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