[gmx-users] FEP calculations on multiple nodes

Michael Shirts mrshirts at gmail.com
Mon Aug 21 15:28:23 CEST 2017

Significantly more information is be needed to understand what happened.

* What does the logfile say that was output?
* What command are you using to run on multiple nodes?
* What is the .mdp file?
* How many nodes are you running on?
* What version of the program?

And so forth.

On Mon, Aug 21, 2017 at 4:49 AM, Vikas Dubey <vikasdubey055 at gmail.com>

> Hi everyone,
> I am trying runa  FEP calculation with a system of ~250000 particles. I
> have 20 windows and I am currently running my simulations on 1 node each.
> Since, my system is big, I just get 2.5ns in day. So, I thought to run each
> of my window on multiple nodes but for some reason, it crashes immediately
> after starting with an error.
> *Segmentation fault (core dumped)*
> Simulations run smoothly on one node. No error there. I tried to see file
> but there was nothing written there. Any help would be very much
> appreciated.
> Thanks,
> Vikas
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