2) 48 procs, "memory 800 mb" (it crashed with "memory 1000 mb") Relevant output:
Transformation block size 163, requiring 1 integral passes.
Energy evaluation using block sizes 163 4
-------------------------------------------
SCF energy -2555.440664736911
Correlation energy -7.102268138684
Total MP2 energy -2562.542932875594
-------------------------------------------
So it seems to have an issue when there isn't enough memory available. As a side note, 60 procs/default memory does give identical results to the second case. In all cases I get the "WARNING:armci_set_mem_offset" message.
So maybe this is a bug? I just want to make sure I'm using the correct numbers (ie the second case).
Thanks,
--Niel
PS, why can't I write a long post?
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