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Re: [ESPResSo-users] [SPAM] Re: activate magnetostatics method DipolarDi
From: |
Rudolf Weeber |
Subject: |
Re: [ESPResSo-users] [SPAM] Re: activate magnetostatics method DipolarDirectSumCpu |
Date: |
Sun, 12 May 2019 22:17:52 +0200 |
User-agent: |
Mutt/1.9.4 (2018-02-28) |
Hi,
I just re-ran gen-system.py from the paper's SI on 32 MPI ranks.
I used the Ubuntu 18.4 docker container from
github.com/espressomd/docker.
That's the image with which the Scafacos integration for Espresso is tested
continually.
I am not able to reproduce the error you reported.
Before you spend time on getting
this resolved, I'd suggest the following;
* develop a small enough version of your simulation model so you are able to
use DipolarDirectsumCpu. The paper from 2012 was done with that (although at
that point still using TCL as scripting language).
* Once that works, and if it becomes clear you need a larger system, come back
to P2NFFt and Scafacos.
As a first step, run the scripts from the SI with 8 mpi cores. Using more than
that is often not useful with Espresso.
The issue you report might be a bug (unrelated to magnetostatic interactions
which are not active in gen-system.py) in Espresso with a very low probability
of ocurring. With Espresso 4.0.2 it is not yet possible to make a simulation
fully deterministic, including the pseudo-random numbers used by the thermostat.
This will be possible with Espresso 4.1. Once that is close to release, I'll
update the P2NFFT rrelated run-scripts at
https://github.com/RudolfWeeber/scafacos_espressomd_dipoles
Regards, Rudolf
Re: [ESPResSo-users] activate magnetostatics method DipolarDirectSumCpu, Jean-Noël Grad, 2019/05/10