[gmx-users] about exchange replica with replicas 140

Justin Lemkul jalemkul at vt.edu
Thu May 22 04:59:06 CEST 2014

On 5/21/14, 10:53 PM, #ZHANG HAIPING# wrote:
> Dear gromacs user:
> I have encounter a problem when used HPC(high performance computer) to run replica exchange. I find that when I used replica over 128, it will not work, while under 128 , it is ok, even when I used cores much more than 128(several cores for one replica). The version  I used is gromacs-4.6.2-double-intel. Hope for you help.

You need to provide more information.  Specifically, what commands are you 
issuing?  What does "will not work" mean?  Is there a specific error you are 



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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