Sunny wrote:
Hi all,
Thanks for your proposed solutions. I will try to set fourier_nx to 64
first.
Do I also need to set fourier_nx to a bigger number, e.g. 256, when I
want to run on 128 CPUs?
at least twice the number of CPUs.
As I am using a regional supercomputing system, it might be not easy to
have gmx updated to the CVS version in short time. I will contact the
system support to see if they would do the update.
You can easily do it yourself.
Thanks,
Sunny
From: Carsten Kutzner <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Subject: Re: [gmx-users] GROMACS Parallel Runs
Date: Mon, 02 Oct 2006 11:06:49 +0200
Hi,
the current version of gmx requires at least pme_order/2 grid points
per processor
for the x-dimension of the pme grid. With pme_order=4 and
fourier_nx=64 you end up with
only one grid point per processor. On 64 CPUs you would have to set
fourier_nx to 128
then (or alternatively choose a smaller fourierspacing). These
settings are not
useful for 32 or less CPUs though, because they would unnecessarily
slow down your
calculation.
Hope that helps,
Carsten
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________________________________________________________________________
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