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| From: | Peter Kosovan |
| Subject: | Re: [ESPResSo-users] Dipole simulation using p3m |
| Date: | Tue, 9 Aug 2011 16:38:23 +0200 (CEST) |
| User-agent: | Alpine 2.00 (LNX 1167 2008-08-23) |
Hello Aparna The message means that the stress tensor you get does not account for the contribution from dipolar interactions. When you ask for the stress tensor, Espresso produces some value but the dipolar contribution is missig because the corresponding part of the code has not been implemented. If you read the user guide, it says: "Warning: Stress tensor works only with certain interactions and features. Same restrictions as in the case of Pressure are applicable (see scetion 8.1.21)." There is an unresolved methodological problem of how to include the contribution of torques to the pressure tensor if you have point-like objects with non-central interactions. peter -- Peter Košovan Institute of Computational Physics University of Stuttgart Pfaffenwaldring 27 70569 Stuttgart Germany On Tue, 9 Aug 2011, Sreekumari Aparna wrote:
Hello all, I am trying to simulate a dipole system using the interaction dipolar p3m, I have added the extra feature called "FFTW" in "myconfig.h". While running, it is showing the following warnings: virials Not working for dipoles P3M .... pressure.h WARNING: stress tensor calculated, but dipolar P3M stress tensor not implemented WARNING: things have been added to the coulomb virial and p_tensor arrays !!!!!!! I am not able to understand these warnings, could you please help me to figure it out? Thank you, Regards, Aparna
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