[gmx-users] multi option

David spoel at xray.bmc.uu.se
Tue Jul 26 19:16:50 CEST 2005

On Tue, 2005-07-26 at 11:46 -0500, Nathan Moore wrote:
> I'd like to use the Multi option to submit a bunch of serial jobs
> simulataneously (at least 512 at once).  512 tpr files takes up a lot of
> space if the system consists of even a moderate number of atoms.  Is there
> a way to submit just one tpr file and have np copies of it run with multi?
> (each needs to have an independant velocity initialization and rendom seed
> though..)
This is not possible because velocity generation is done in grompp. 
I hope a machine like the Blue Gene comes with sufficient storage? Your
trajectories will be a lot bigger anyway.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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