[ESPResSo-devel] [bug #35413] In some cases, Es does not recalc forces when dipolar interaction calculatino is switched to an other method

[Rudolf Weeber]

URL:
  <http://savannah.nongnu.org/bugs/?35413>

                 Summary: In some cases, Es does not recalc forces when
dipolar interaction calculatino is switched to an other method
                 Project: ESPResSo
            Submitted by: rudolfweeber
            Submitted on: Tue 31 Jan 2012 05:06:55 PM CET
                Category: None
                Severity: 3 - Normal
                  Status: None
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: None
           Fixed Release: None

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Details:

in a case like
inter magnetic 1 p3m tunev2 accuracy 1E-4
integrate 0
inter magnetic 1 mdds n_cut 3
integrate 0
Espresso does not recalc the forces after the method switch.
This can be observed, because mdds, if it does something, generates console
output.
With integrate 1 after the method switch, it works.

Test script is attached.





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File Attachments:


-------------------------------------------------------
Date: Tue 31 Jan 2012 05:06:55 PM CET  Name: fftest-direct-sum-after-p3m.tcl 
Size: 2kB   By: rudolfweeber

<http://savannah.nongnu.org/bugs/download.php?file_id=24938>

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