Josiah Zayner wrote:
-----Original Message-----
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
On Behalf Of David van der Spoel
Sent: Sunday, June 24, 2007 4:18 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Energy minimization problem with Double precision
andmpi
Josiah Zayner wrote:
-----Original Message-----
From: [EMAIL PROTECTED] [mailto:gmx-users-
[EMAIL PROTECTED]
On Behalf Of David van der Spoel
Sent: Saturday, June 23, 2007 4:36 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Energy minimization problem with Double
precision
andmpi
Josiah Zayner wrote:
I managed to install mdrun_d from CVS and the problem is fixed....
you didn't say which cvs solved your problem. was it the
release_3_3_patches branch?
Mdrun_d says version: 3.3.99_development_20070413
It was the main branch.
OK,
this branch is not yet quite stable, we are still testing things there.
It would be good to know whether the release_3_3_patches branch also
solves your problem.
Installing the release-3-3-patches branch also solves the problem. I only
tested it on two nodes ie. -np 2 but I assume it would also work for more.
Thanks, that is good to hear. It could be due to parallel minimization,
but if it is fixed in CVS I won't investigate it further.
--
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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