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From: | Axel Arnold |
Subject: | Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation |
Date: | Fri, 16 Oct 2015 22:30:09 +0200 |
Hi all, the culprit is the LJ-angle interaction, which changes particle forces directly, rather than returning them. That works for force calculation, but when you calculate the pressure, your pressure is lacking the LJ-angle interaction, and your forces are f****ed up. You can get the simulation working by using the recalc_forces option of integrate, but your pressure values are still be wrong. So, just don’t use that interaction or fix the interaction to behave well (that is, like any other two-particle interaction). Best, Axel
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