[gmx-users] Temperature averages and log files
gmx3 at hotmail.com
Fri Jun 30 15:47:09 CEST 2006
>From: "Joanne Hanna" <J.F.Hanna at warwick.ac.uk>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: <gmx-users at gromacs.org>
>Subject: [gmx-users] Temperature averages and log files
>Date: Tue, 27 Jun 2006 01:24:13 +0100
>I don't know if what I am going to ask has a very simple answer that I am
>missing but I am very confused so I hope someone can help me clarify this!
>I run my simualtions with weak temp and press coupling, at 310K and 1atm. I
>have to run in batches of 700ps as this is all the wall time on my cluster
>will allow. I restart each run using:
>tpbconv -s last.tpr -f trajlast.trr -e enerlast.trr -extend 700 -o next.tpr
>I always check my energy outputs using g_energy and then look at the
>averages obatined by using the visual graph and also g_analyze. Although
>the averages obtained using these methods are fine (i.e the are v close to
>what I have asked them to be), in the AVERAGES section of my log files
>these values are just plain weird e.g. temp of 1.78+01 and such. I really
>don't think I have done anything wildly stupid, so could someone reassure
If I remember correctly, this was an old bug that has not been fixed.
So I would guess you are not using the latest version.
Anyhow, it only affect the printing of the averages in the log file,
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