[gmx-users] Specify run time

[Natalie Stephenson]

Thanks loads! That helps loads!

Natalie


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Natalie Stephenson, B.Sc
PhD Research Associate

Manchester Interdisciplinary Biocentre
131 Princess Street
Manchester
M1 7DN
x65816
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________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Mark Abraham [mark.abraham at anu.edu.au]
Sent: 20 May 2011 10:34
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Specify run time



On 20/05/11, Natalie Stephenson <Natalie.Stephenson at postgrad.manchester.ac.uk> wrote:

Hi All,

I was just wondering if anyone knew whether it was possible to tell Gromacs to run for a few hours, dump all the intermediate results and then exit.  I was hoping to be able to use the checkpoint function to run the simulation for a bit, checkpoint it, exit then restart.  Is this possible?


GROMACS writes results progressively, so either choose a number of steps that will be suitable, or use mdrun -maxh. Then use the checkpoint to restart, per the restart instructions on the webpage

Mark


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