[gmx-users] Can a Serial MD simulation be continued in, Parallel?

Sridhar Acharya sridharfirst at gmail.com
Thu Jun 29 12:20:42 CEST 2006


But will that not do a new simulation  rather than an exact continuation of the previous simulation?



Message: 4
Date: Thu, 29 Jun 2006 18:48:45 +1000
From: Mark Abraham <Mark.Abraham at anu.edu.au>
Subject: Re: [gmx-users] Can a Serial MD simulation be continued in
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <44A393ED.2040607 at anu.edu.au>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Sridhar Acharya wrote:

>> Dear GMX-users
>> I want to know whether a MD simulation that was run as a serial job 
>> could be continued in parallel using tpbconv?
>> If so, how to give the number of processors for the command?
There's no reason you couldn't use grompp with the .trr and .edr files 
as inputs to generate a .tpr for a different number of processors. There 
must be a numerical perturbation to your model physics in doing so - 
you're adding up lists of numbers in different orders - but the effect 
should be negligible within the MM approximation. Mark 

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