[ESPResSo-devel] [bug #37725] Using Langevin thermostat with gamma=0.0 leads to segmentation fault

[anonymous]

URL:
  <http://savannah.nongnu.org/bugs/?37725>

                 Summary: Using Langevin thermostat with gamma=0.0 leads to
segmentation fault
                 Project: ESPResSo
            Submitted by: None
            Submitted on: Mon 12 Nov 2012 03:35:49 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 system is an NVT ensemble with a Langevin thermostat. The interaction
between the particles was set to a purely repulsive lennard-jones potential.
Additionally a coulomb interaction using the P3M algorithm was introduced.

Setting gamma of the Langevin thermostat to 0.0 leads the system to be energy
conserving because of the dissipation being 0.0. Now the particles only
experience the repulsion of the lennard-jones potential which leads to
exorbitantly high velocities.

These excessive velocities cause the P3M to run into a segmentation fault.

Attached is the script that was tried out.



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File Attachments:


-------------------------------------------------------
Date: Mon 12 Nov 2012 03:35:49 PM UTC  Name: charges_tutorial.tcl  Size: 5kB  
By: None

<http://savannah.nongnu.org/bugs/download.php?file_id=26909>

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