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Please refer to <br>
<a class="moz-txt-link-freetext" href="http://www.molpro.net/pipermail/molpro-user/2010-April/003723.html">http://www.molpro.net/pipermail/molpro-user/2010-April/003723.html</a><br>
<br>
Best wishes,<br>
Manhui<br>
<br>
<div class="moz-cite-prefix">On 21/03/13 22:50, Kelvin Lee wrote:<br>
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<blockquote cite="mid:514B8ECF.9020306@chem.usyd.edu.au" type="cite">
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<span>
Dear Molpro mailing list,<br>
<br>
<br>
I'm having some trouble understanding how memory is allocated
and used in Molpro: I work on a PBS queuing system which
requires me to specify the maximum allowed virtual memory.
Molpro also allows me to specify memory using the memory, 16, m
route. If I were to run Molpro interactively, I can also specify
a quantity of memory using the <span
__postbox-detected-content="__postbox-detected-date"
class="__postbox-detected-content __postbox-detected-date"
style="display: inline; font-size: inherit; padding: 0pt;">-m</span>
argument.<br>
<br>
I am currently trying to run MRCI calculations, and I'm being
told that I am specifying insufficient memory. I've tried
fiddling with each of the variables I've mentioned, but that
doesn't seem to get me anywhere. Can anyone please shed some
light onto this?<br>
<br>
For reference:<br>
<br>
Employing full contracted CI algorithm. (File:
icmrcirefac.itfca)<br>
Time for creating CI tensors: 0.05 sec<br>
<br>
Time for preparing CSF-CSF contractions: 0.00 sec<br>
Time for reduced density matrices (1,2): 398.69 sec<br>
insufficient memory available - require 32617728
have<br>
8548779<br>
the request was for real words<br>
<br>
<br>
I'll greatly appreciate any sort of feedback.<br>
<br>
Thanks, <br>
</span>
<div class="moz-signature">-- <br>
<span>
<pre wrap="">KIN LONG KELVIN LEE | PhD Student
School of Chemistry | Faculty of Science
THE UNIVERSITY OF SYDNEY
Rm 317, Building F11 | The University of Sydney | NSW | AUSTRALIA | <span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;">2006
T <span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;">+61 2</span></span></span></span></span><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" clas="" s="__
postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"></span></span><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"> 9351</span></span></span></span><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-content __postbox-detected-date" style="display: inline; font-size: inherit; padding: 0pt;"></span> 4424
E <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:k.lee@chem.usyd.edu.au">k.lee@chem.usyd.edu.au</a> |</pre>
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<pre wrap="">_______________________________________________
Molpro-user mailing list
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<a class="moz-txt-link-freetext" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
-----------
Manhui Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
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