Hi,<div><br></div><div>we need a bit more detail. What architecture (/what nb kernel)? What compiler? </div><div><br></div><div>Roland<br><br><div class="gmail_quote">On Mon, Apr 9, 2012 at 8:54 AM, Dommert Florian <span dir="ltr"><<a href="mailto:dommert@icp.uni-stuttgart.de">dommert@icp.uni-stuttgart.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
today I tested the new release-4-6 branch, but inconsistent<br>
electrostatic forces arise.<br>
<br>
As test system I used the spc216 water box and calculated the forces<br>
with ewald and pme. If only a single processor is used the forces are<br>
consistent. Also for multiple processes and particle decomposition the<br>
forces are correct. However if domain decomposition used, the forces are<br>
sometimes in the order of 10^102 (correct average maximum force 2402<br>
kJ/mol/nm).<br>
<br>
If the test systems consists of 500 positive and negative atomic ions or<br>
molecular ions, everything is fine, too, indepenent of the decomposition<br>
scheme.<br>
<br>
Only the model systems with water make trouble (I tried SPC/E and<br>
TIP-4P).<br>
Does anyone has an idea, what the reason for this problem might be ?<br>
<br>
Cheers,<br>
Flo<br>
<br>
<br>
<br>
--<br>
Florian Dommert<br>
Dipl. - Phys.<br>
<br>
Institute for Computational Physics<br>
University Stuttgart<br>
<br>
Pfaffenwaldring 27<br>
70569 Stuttgart<br>
<br>
EMail: <a href="mailto:dommert@icp.uni-stuttgart.de">dommert@icp.uni-stuttgart.de</a><br>
Homepage: <a href="http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert" target="_blank">http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert</a><br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>
</div>