[gmx-users] cannot do constraint force run in parallel?
gmx3 at hotmail.com
Thu Feb 28 13:54:44 CET 2008
> Date: Thu, 28 Feb 2008 09:08:27 +0100
> From: spoel at xray.bmc.uu.se
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] cannot do constraint force run in parallel?
> Nickle Fan wrote:
> > gmx-ers:
> > A while ago Beniamino posted a question regarding the difficulty in
> > doing constraint force in parallel. I am having the same problem now.
> > Specifically, when attemping to run on several nodes using mpirun, the
> > code says:
> > Fatal error:
> > Can not do constraint force calculation in parallel!
> > Is this a problem with the way I am using gromacs or it is a known
> > limitation (unlikely, I feel).
> gromacs 4 will be the first and only program (so far) to allow parallel
> constraints, see announcement on the website. Until then you can use
> constraint = h-bonds, or use fewer cpus.
These are center of mass pulling constraints, not bond constraints.
But also those do not work in parallel in Gromacs 3 and will work in parallel in Gromacs 4.
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