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Re: [ESPResSo-users] Error with salt.tcl
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo-users] Error with salt.tcl |
Date: |
Tue, 26 Apr 2011 11:22:36 +0200 |
On Tuesday 26 April 2011 10:11:02 gerd wrote:
> Hallo everybody,
>
> can you help me, i am a beginner.
>
> My first script stops with the
> error-message:
>
> P3M tune parameters: Accuracy goal = 1.00000e-02
> System: box_l = 6.586337560083495, # charged part = 200 Sum[q_i^2] = 200.0
> failed to tune P3M parameters to required accuracy
> while executing
> "inter coulomb 10.0 p3m tunev2 accuracy 1e-02 mesh 32"
> (file "salt.tcl" line 21)
Well, P3M can't reach the desired accuracy. The example in the users' guide
was always at the limit; with Es 3.0.0, we changed the P3M tuning a bit, it is
more strict now, and fails. You can either choose a lower Bjerrum length, by
that making the system less frozen, or to reduce the accuracy to 1e-1.
Note that your script still will crash - you put the warm up / force capping
after the integration, so that the integration immediately starts with full
interactions.
Axel
--
Dr. Axel Arnold Tel: +49 711 685 63593
ICP, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany