[gmx-users] how to increase the number of
Mark.Abraham at anu.edu.au
Thu May 17 15:43:19 CEST 2007
Afonso Duarte wrote:
> Dear All,
> I am using GROMACS 3.3.1 and i setup a simulation to run in 2 nodes of a
> workstation. It is running OK however now i have two extra nodes
> available to use in the same box and i would like to speed up the sim by
> using them.
> Is there any way to increase the number of nodes under use ?
> I tried tpbconv to extend the sim and increase the np vaue but it did
> not worked.
The other way to do a restart is to get your original .mdp file (check
the values of gen_seed and unconstrained_start are appropriate), and
your current .trr, .edr and any appropriate .gro (it's just used for
atom names) and feed them to grompp with whatever -n flag you want to
use. I expect this will not be reproducible with a tpbconv restart
(particularly with PME) but you'll still be sampling the same ensemble
within the error of the MD approximation.
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