v3.3 beta errors was [gmx-users] Scaling on SGI Altix 3700 Bx2

[Berk Hess]

>From: "Dallas B. Warren" <Dallas.Warren at vcp.monash.edu.au>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: v3.3 beta errors was [gmx-users] Scaling on SGI Altix 3700 Bx2
>Date: Mon, 04 Jul 2005 09:14:25 +1000
>
>OK, have gotten one of the latest CVS versions (3.3_beta_20050202)
>installed onto the SGI Altix system.  Just tried to run it, using all
>exactly the same commands and starting files.  No go.
>
>This is the error that grompp throws up if I use the -e flag.
>
>-------------------------------------------------------
>Program grompp, VERSION 3.3_beta_20050202
>Source code file: enxio.c, line: 358
>
>Fatal error:
>Could not find energy term named 'Pcoupl-Mu-XX'
>-------------------------------------------------------
>

Are you really sure you did everything the same as before?
This seems like you are trying to continue a run with an mdp
with pressure coupling from a run without pressure coupling.
You can just leave out the -e flag.

>And this is what mdrun gives.
>
>-------------------------------------------------------
>Program mdrun, VERSION 3.3_beta_20050202
>Source code file: nsgrid.c, line: 220
>
>Fatal error:
>Number of grid cells is zero. Probably the system and box collapsed.
>
>-------------------------------------------------------

When does it give this?
At step 0?

Berk.