[gmx-users] Several questions about the GPU version

grita cemilyigit at arcor.de
Tue Sep 3 09:37:26 CEST 2013

Hey guys,

Meanwhile I run my simulations on a CUDA card and must say that I am very
very satisfied with it.
Nevertheless I have a few questions regarding to a improved performance:

1. Is it possible to perform the PME calculation on the CUDA card? I always
see in md.log that the PME runs on the CPU, even if the flag -nb gpu is set.

2. Is it possible to run multiple simulations on one CUDA card? If so, how
and is there an engine program for the management (like on clusters)?

3. I don't understand the sense of the mdp option coulomb-modifier. What
should it cause? I set it to none.

It would be very nice if someone or some people could answer the questions.

Many thanks and best,

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