<br><br><div class="gmail_quote">On Mon, Apr 9, 2012 at 11:11 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">
<div class="im">On Mon, 2012-04-09 at 10:45 -0400, Roland Schulz wrote:<br>
> Hi,<br>
><br>
><br>
> we need a bit more detail. What architecture (/what nb kernel)? What<br>
> compiler?<br>
><br>
><br>
<br>
</div>Hi,<br>
<br>
the architecture is X86_64 and the compiler is gcc4.4 shipped with<br>
Ubuntu 10.4. OpenMPI1.4.3 compiled with gcc4.4 has been used to build<br>
Gromacs in double precision. The error arises with the NB_GENERIC and<br>
the standard ASM kernels for x86_64.<br></blockquote><div><br></div><div>Is this with an unmodified version? Do you get valgrind errors? I suppose if the forces are that large the simulation crashes, correct?</div><div>
I suggest you open a bug and attach the tpr.</div><div><br></div><div>Roland</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
<br>
Cheers,<br>
<br>
Flo<br>
<div class="HOEnZb"><div class="h5"><br>
> Roland<br>
><br>
> On Mon, Apr 9, 2012 at 8:54 AM, Dommert Florian<br>
> <<a href="mailto:dommert@icp.uni-stuttgart.de">dommert@icp.uni-stuttgart.de</a>> wrote:<br>
> 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<br>
> forces<br>
> with ewald and pme. If only a single processor is used the<br>
> forces are<br>
> consistent. Also for multiple processes and particle<br>
> decomposition the<br>
> forces are correct. However if domain decomposition used, the<br>
> forces are<br>
> sometimes in the order of 10^102 (correct average maximum<br>
> force 2402<br>
> kJ/mol/nm).<br>
><br>
> If the test systems consists of 500 positive and negative<br>
> atomic ions or<br>
> molecular ions, everything is fine, too, indepenent of the<br>
> decomposition<br>
> scheme.<br>
><br>
> Only the model systems with water make trouble (I tried SPC/E<br>
> and<br>
> TIP-4P).<br>
> Does anyone has an idea, what the reason for this problem<br>
> 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>
> Tel.: <a href="tel:%2B49%20-%20%280%29711%20-%2068563613" value="+4971168563613">+49 - (0)711 - 68563613</a><br>
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><br>
><br>
><br>
><br>
> --<br>
> ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov" target="_blank">cmb.ornl.gov</a><br>
> <a href="tel:865-241-1537" value="+18652411537">865-241-1537</a>, ORNL PO BOX 2008 MS6309<br>
><br>
</div></div><span class="HOEnZb"><font color="#888888">> --<br>
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</font></span><div class="HOEnZb"><div class="h5"><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>
Fax.: <a href="tel:%2B49%20-%20%280%29711%20-%2068563658" value="+4971168563658">+49 - (0)711 - 68563658</a><br>
</div></div></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>