Hi,<div><br><div class="gmail_quote">On Sun, Jun 26, 2011 at 8:31 AM, Dommert Florian <span dir="ltr"><<a href="mailto:dommert@icp.uni-stuttgart.de">dommert@icp.uni-stuttgart.de</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
with the current release-4-5-patches branch unexpected large<br>
electrostatic forces arise when using PME and MPI in combination with domain decomposition. I tried to attach a<br>
small test case with a water box of about 4000 molecules and a<br>
corresponding mdp, top, itp, and gro file, but it was too large. For particle decomposition<br>
with different numbers of processes everything is fine as well as for a<br>
run with a single process and DD. However using multiple processes and<br>
DD I obtain forces around 10^10, though they should be around 10^3.<br>
<br>
For the testruns I compiled gromacs with cmake on a<br>
Ubuntu 10.4 platform with a 2.6.39-rc6+ kernel using gcc4.4.3 and<br>
OpenMPI 1.4.3 and fftw3.2.2<br>
and a Rocks Cluster with a 2.6.18-164.6.1.el5 kernel and the same<br>
compiler, MPI and fftw3 version. On both systems I obtain the strange<br>
behaviour.<br>
<br>
When I got back to the commit with SHA1 ID e5eb052ebf35e4b778f7a3908463a68a2ef6faee, merge by merge,<br>
everything is fine again.<br></blockquote><div><br></div><div>What do you mean merge by merge? Could you do a git bisect?</div><div><br></div><div>Roland </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<br>
<br>
/Flo<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>
Tel.: <a href="tel:%2B49%20-%20%280%29711%20-%2068563613" value="+4971168563613">+49 - (0)711 - 68563613</a><br>
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<br>
</blockquote></div><br><br clear="all"><br>-- <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>