<p>In principle this is a bug in either mixer or sumpara - we did not expect FSU to be so large. Unless you are using MSR1a you probably need to change FOR to TOT at the top of case.in2. If you are using mini there is an option to switch the forces off for the start of the next run; please check the UG.</p>
<p>If you are using MSR1a you may need to turn it off for some cycles to get a better density, then do MSR1a again (removing broyd files as needed).</p>
<p>Last, but not least, you might have what I called "ghost forces". These are due to (probably) something going wrong with the physical model or linearization energies. Exactly what, I dont know.</p>
<div class="gmail_quote">On May 24, 2013 10:59 AM, "Elias Assmann" <<a href="mailto:elias.assmann@gmail.com">elias.assmann@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
A quick follow-up on my last e-mail.<br>
<br>
On 05/24/2013 01:12 PM, Elias Assmann wrote:<br>
> Upon investigation, I found that the cause of the crash was a line<br>
><br>
> :FSU033: 33.ATOM 120503.840520617-118793.163618910 -4395.235042983<br>
> 19749.475095455<br>
><br>
> in the ‘scf’ file, which it had tried to read as [scfana.f:365]<br>
><br>
> READ(MARGN(18:120),*)FHELP(1:4) !READ(MARGN,740) (FHELP(j),j=1,4)<br>
<br>
> * change scfana.f to formatted input,<br>
><br>
> * change whatever writes this line to list-directed output, or even<br>
><br>
> * emit an error when the forces are so large (?)<br>
<br>
As I said, I changed the ‘scf’ file (essentially the second option<br>
above), then ‘x mixer’ ran through. However, the problem reappeared in<br>
the next iteration.<br>
<br>
Elias<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>