rohf ccsd(t) memory problems nwchem 6.3


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Just Got Here
tried adding
io ga
2eorb
2emet 13
to TCE.
In addition I've set
tilesize 20
attilesize 30.
Didn't help.

However, playing with the #nodes/#cores revealed, that only beyond 30 nodes does the program get past the mentioned crush point and runs the CCSD iterations.

Also I noticed that the speed is highest when using 2 cores per node. Running on 30 nodes with 2 cores per node doesn't seem very rational.

Any clue what could be wrong when running on less than 30 nodes?

Btw, for many-nodes run I used nodes with less memory: 4GB/core with max 64GB.