<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" id="owaParaStyle">P {margin-top:0;margin-bottom:0;}</style>
</head>
<body fpstyle="1" ocsi="0">
<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Molpro-Community,<br>
<br>
first of all the SURF/VSCF/VCI programs in molpro perform really nice, the majority of the anharmonic vibrational calculations were unproblematic and all in all the experience was very user-friendly. But now that I switched to a bigger System (C2H4O3), I run
into a memory problem, which I cannot solve from the rather brief error output. <br>
<br>
Setup: precompiled Molpro 2015.1 / Intel Xeon CPU E5-2643 v3 / 12 cores / 256 GB RAM<br>
The error message: <br>
<font size="1">--------------------------------------------------------------------------------------------------<br>
PROGRAM * VCI (Vibrational configuration interaction) Authors: G. Rauhut 2004, M. Neff 2009, D. Oschetzki 2013<br>
<br>
Reading potential from record 5600.2<br>
Reading wave function from record 5750.2<br>
<br>
Results of VCI calculation:<br>
<br>
Number of configurations: A` 1259812 ( S: 84 D: 3528 T: 91210 Q: 1164989 )<br>
A`` 1023169 ( S: 21 D: 1722 T: 61740 Q: 959686 )<br>
<br>
Fundamentals<br>
<br>
Mode E(abs) VCISDTQ IR Intens Leading term Type Dim. CPU tot. CPU #<br>
0 14548.94 0.00 0.9507 J 5721 11616.6 11616.6<br>
insufficient memory available - require 26270376 have <br>
25383256<br>
the request was for real words</font><br>
<font size="1">--------------------------------------------------------------------------------------------------<br>
<br>
</font>The calculation was started with 512 Megawords per CPU, so the error message, saying that there are just about 25 Megawords available is rather strange for me. I already tried much less (100 Megawords), and much more (1024 Megawords) memory allocation
per CPU, but with the same error message. <br>
<br>
There are some posts in the mailing-lists concerning this, most of then within electronic structure theory. Here some examples:<br>
CASSCF calculation: <a href="http://www.molpro.net/pipermail/molpro-user/2005-June/001380.html" target="_blank">
http://www.molpro.net/pipermail/molpro-user/2005-June/001380.html</a><br>
CCSD(T) calculation: <a href="http://www.molpro.net/pipermail/molpro-user/2009-June/003122.html" target="_blank">
http://www.molpro.net/pipermail/molpro-user/2009-June/003122.html</a><br>
UCCSD(T)-F12 calculation: <a href="http://www.molpro.net/pipermail/molpro-user/2011-April/004320.html" target="_blank">
http://www.molpro.net/pipermail/molpro-user/2011-April/004320.html</a><br>
and much more..<br>
<br>
The main answers that i found:<br>
1) Increase the memory until the calculation works.<br>
Question: For the CC programs, molpro suggests the amount of memory it needs. Is there a similar output for the VCI progams?<br>
<br>
2) Adjust size of the shmmax kernel parameter in /proc/sys/kernel/shmmax<br>
Question: For the MPI-2 version of molpro, this parameter should not be of interest.. is that right?
<br>
<br>
Are there any other suggetions and answers to that problem?<br>
<br>
PS: On our large-memory nodes, we have no SWAP. Could that be a problem for the molpro system?<br>
<br>
greets<br>
<br>
Dennis Dinu<br>
Institute of Theoretical Chemistry<br>
University of Innsbruck<br>
<br>
<br>
<br>
</div>
</body>
</html>