| 9:00:33 AM PDT - Thu, May 24th 2012 |
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Continuing trouble with calculation.
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Hello all,
I’m working with DBauer on the calculation he mentioned previously in this thread. We’ve also been working on a much larger cluster computer that has 96 gigs of ram per node in an effort to complete this calculation.
Yesterday I did a run with 16 cores with the full 96 gigs of ram split between them (6 gigs per core). In nwchem I used the directive “memory total 6144 mb” to assign the memory to be used. This calculation failed at the same point all the previous have with the error: Error Run 1
I then ran the same calculation in the same manner this time removing the memory directive and allowing nwchem to assign the memory itself. This calculation also failed with the error: Error Run 2
The cluster that I was running on has a monitoring system that allows for reviewing of node performance. I went and reviewed the system performance and found that in both calculations NWChem never used more than ~4 gigs of ram for these calculations which I find puzzling. The 4 gig threshold makes me suspicious of a 32 bit limit somewhere.
Link to Images: Images
Link to Input 1: Input run 1
Link to Input 2: Input run 2
Outputs can be provided if more clarification is needed.
Notes:
1st calculation ran from ~1pm-8pm
2nd calculation ran from ~10:30pm-5:30am
The calculation running before till ~1pm was a Raman calculation I did with 48 cores and “memory 1800 mb”
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