Sunny wrote:
Hi David,
From: David van der Spoel <[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 16:04:45 +0200
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.
Sorry, I mean I will set fourier_nx to 128 first to see if it can work
on 64 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.
Do you mean I can install gmx in my user space instead of updating the
version under the root directory?
Sunny
Of course, it is quite straightforward. Check instruction on the website
for downloading and installingthe CVS version. We do in general
discourage people to use CVS versions for production, because of the
problem of reproducibility. It is however very useful to be able to
install it yourself.
--
David.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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