Thanks, Paolo.<br>It turns out that if one is NOT using orthogonalization='ortho' in optimizing the electrons, the eigenvalues should not be computed:<br>NOTE: eigenvalues are not computed without ortho<br>(I got this warning on a 64bit Linux while it crashes on AIX machine with the error I reported previously: ERROR: 0032-117 User pack or receive buffer is too small)<br>
<br>My way of getting around it is to avoid printing "physical quantities to standard output" as it seems the error comes at the printing step. So, I set iprint (and isave) in the &control section to something larger than my maximum number of steps, nstep. It is still running so I don't know what it will do at the end.<br>
<br>Grazie ancora.<br><br>o.<br><br><div class="gmail_quote">On Tue, Nov 16, 2010 at 7:19 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">Omololu Akin-Ojo wrote:<br>
<br>
> I actually don't have a clue in which part of the program<br>
> I should increase/decrease buffer/message size.<br>
<br>
</div>you shouldn't increase/decrease anything. You should look in the<br>
output file if there are other error messages. Then you should<br>
verify whether this error is reproducible ([referrably by running<br>
it on a different machine). If it is, please provide code version,<br>
input data, execution detail so that the error can be reproduced.<br>
If it is not: your compiler or MPI libraries are, with very high<br>
probability, buggy<br>
<br>
P.<br>
<font color="#888888">--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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