Re: [gmx-users] Can a Serial MD simulation be continued in, Parallel?
Sridhar Acharya wrote: Hi, But will that not do a new simulation rather than an exact continuation of the previous simulation? Only if you tell it to As it says in the documentation (for example, man grompp), you can supply the magic information for continuing simulations from the .edr and .trr files to either grompp or tpbconv and achieve exact restarts. Make sure you read the caveats on that manpage on the contents of your .mdp file. Mark ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: Re: [gmx-users] Can a Serial MD simulation be continued in, Parallel?
Hi,
But will that not do a new simulation rather than an exact continuation of the
previous simulation?
sridhar
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Message: 4
Date: Thu, 29 Jun 2006 18:48:45 +1000
From: Mark Abraham <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] Can a Serial MD simulation be continued in
Parallel?
To: Discussion list for GROMACS users
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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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Re: [gmx-users] Can a Serial MD simulation be continued in Parallel?
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 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
