[gmx-users] cannot do constraint force run in parallel?

[Berk Hess]

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> 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.

Berk.

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