rohf ccsd(t) memory problems nwchem 6.3


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Just Got Here
Hi Jhammond,
Many thanks for all your explanations. Will fix the settings and test again.

Quote:

You can use fewer MPI processes per node than there are cores available if you use OpenMP threads. Currently, threads are only used - at least in TCE - in BLAS, i.e. DGEMM, but this is ~half the wall time in most jobs.


Have to try this out.

Quote:

I have threaded code for the other dominant kernels in TCE - TCE_SORT_4 and the bottleneck portions of (T) - but it isn't in version 6.3. I will try to make a patch in a month or two.


look forward to trying it.