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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 class="moz-txt-link-abbreviated" href="mailto:k.lee@chem.usyd.edu.au">k.lee@chem.usyd.edu.au</a> |</pre> </span></div>
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