On 5/24/16 6:35 AM, Antara mazumdar wrote:
Dear gromacs users,
I am trying to calculate domain decomposition of a mixed lipid vesicle
system OF SIZE 268675 Atoms and box size is 32 X 32 X 32 nm to be able to
run in parallel.
I want to calculate the number of PME nodes per total number of nodes.
However, i am not clear on how to calculate the value of nPME here. I would
also mention that number of nodes that can be used need to be multiple of
16 and the value of minimum cell size is 1.8 nm.
Can someone guide me in this regard?
Is there something wrong with the number of PME nodes that mdrun sets up by
default?
-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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==
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