[ESPResSo-devel] [bug #35412] dipolar p3m continues silently after suspicious

[Rudolf Weeber]

URL:
  <http://savannah.nongnu.org/bugs/?35412>

                 Summary: dipolar p3m continues silently after suspicious
                 Project: ESPResSo
            Submitted by: rudolfweeber
            Submitted on: Tue 31 Jan 2012 04:49:49 PM CET
                Category: Simulation core
                Severity: 3 - Normal
                  Status: None
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: None
           Fixed Release: None

    _______________________________________________________

Details:

In the attached script, p3m is supposed to tune to an accuracy of 1E-7
On querying the p3m parameters one sees that the accuracy returned is -nan,
which is suspicious.

There is, however no tuning error message. Also, integrate 0 still produces
forces.
Either it is an error and should be caught or something else than -nan should
be returned as accuracy.

To try out, use espresso from before coding week. See separate bug




    _______________________________________________________

File Attachments:


-------------------------------------------------------
Date: Tue 31 Jan 2012 04:49:49 PM CET  Name: fftest-p3m-alpha-nan.tcl  Size:
2kB   By: rudolfweeber
Script in which the error occurs. Run with &quot;p3m&quot;  as arg
<http://savannah.nongnu.org/bugs/download.php?file_id=24937>

    _______________________________________________________

Reply to this item at:

  <http://savannah.nongnu.org/bugs/?35412>

_______________________________________________
  Message sent via/by Savannah
  http://savannah.nongnu.org/