[molpro-user] Molpro not clearing memory
jkadosh at ualberta.ca
Tue Aug 10 17:52:30 BST 2004
Dear Molpro Users:
I am running Molpro on part of a cluster (one machine) as part of a molecular
dynamics simulation for fromaldehyde. Currently, Molpro is used to calculate
gradients of both energy and dipole moments once per step for 5000+ steps.
The program works, but whenever Molpro is called it does not release memory,
causing a progressively more serious memory shortage until the machine is
rebooted. I would be most grateful if anyone can advise on how to prevent
The cluster has two Opteron 246 (2 GHz) processors (4 GB memory), but the
problem also exists on a local machine with two Pentium 4 (3.00 GHz)
processors (1 GB memory).
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