I've patched and tested it, and discovered that I made a typo above in the list over the number of SCF iterations -- 6.3 does one more cycle than 6.1.1 it seems (still same number of DFT optimisation steps, 4, though)
I think it worked: I get 10, 6, 6, 2 and 3 SCF iterations
c.f.
Quote:
6.1.1 does 9, 7, 6, 4, 5 and 2 SCF iterations.
6.3 does 10, 8, 7, 7, 7, 7 and 7 SCF iterations.
I've got too many versions and too much data floating around, so I'll start with freshly extracted sources and redo the tests.
From what I can see the execution times are now down to about the same as 6.1.1 when you patch 6.3 with Iswtch,path and set ARMCI_NETWORK=SOCKETS:
Total times cpu: 39.1s wall: 40.9s
Total times cpu: 45.3s wall: 47.1s
Total times cpu: 46.1s wall: 48.1s
Total times cpu: 41.9s wall: 43.7s
Total times cpu: 47.2s wall: 51.2s
Total times cpu: 44.6s wall: 47.2s
Total times cpu: 38.9s wall: 40.8s
Total times cpu: 44.9s wall: 47.1s
Total times cpu: 44.7s wall: 46.9s
Total times cpu: 45.9s wall: 47.9s
Thank you Edo!
I'll do some more tests and report back if it looks different.
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