[ESPResSo-devel] [bug #44780] The stress tensor is broken when used together with p3m

[anonymous]

URL:
  <http://savannah.nongnu.org/bugs/?44780>

                 Summary: The stress tensor is broken when used together with
p3m
                 Project: ESPResSo
            Submitted by: None
            Submitted on: Wed 08 Apr 2015 05:28:51 PM UTC
                Category: Simulation core
                Severity: 3 - Normal
                  Status: None
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: None
           Fixed Release: None

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Details:

The values in the stress tensor don't make sense when used together with p3m.
Stretching in different directions does reflect the symmetry of the system. 

As example I have used just a cubic box with salt and stretched a polymer over
the main diagonal. Simulations without p3m yielded that the normal components
of the unchanged directions are the same. With p3m stretching yields
completely different behavior. 

A script with the sample system is attached. 

Kind regards, 
Tobias Richter



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File Attachments:


-------------------------------------------------------
Date: Wed 08 Apr 2015 05:28:51 PM UTC  Name: test_stress_upload.tcl  Size: 2kB
  By: None
sample script to reproduce the error
<http://savannah.nongnu.org/bugs/download.php?file_id=33599>

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