Hi all,
I've decided to try some bench marking with respects to performance and given that I have plenty of memory to play with I thought I would start by preserving all of the integrals using SCF=InCore.
The way the cluster that I use works requires the Gaussian memory request to be in a separate "job" file. So the regular %mem is not present. Either way I specified 16GB. This caused Gaussian to crash complaining about not enough words. After speaking with our IT guys I used the command export GAUSS_MEMDEF=4000000000. This did the trick and I wasn't getting any error message with regards to memory.
However, I was getting the following error message:
Integral symmetry usage will be decided dynamically.
397174 words used for storage of precomputed grid.
Keep R1 ints in memory in canonical form, NReq=1352910536.
Contradictory integral options passed to UseFC.
Error termination via Lnk1e in /shared/ucl/apps/Gaussian/G09_C01_L/g09/linda-exe/l502.exel at Fri Sep 19 07:44:11 2014.
Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
File lengths (MBytes): RWF= 172 Int= 0 D2E= 0 Chk= 1 Scr= 1
failed to open execfile
Any thoughts of what this could be?
Thanks
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