Thank you very much for your answer, Edoapra!
I have now run the calculation with the patched NWChem 6.6.
Unfortunately, I still have the same problems.
Along the calculation (and already before the first iteration) there are warnings of the type
74: WARNING:armci_set_mem_offset: offset changed 553546424320 to 553570721792
but the computation continues with meaningful output.
In run 2, I also got the error
slurmstepd: IPMI-RAW: ipmi_cmd_rawcommand unsuccessful => ipmi_cmd_raw BMC returned an error 255
at an early stage, which didn't kill the computation either.
After the 10th iteration, I get
9:Segmentation Violation error, status=: 11
(rank:9 hostname:taurusi6487 pid:22923):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
in my output (9 was 33 in the other run), and a bunch of errors in the error log. The first one is either
Last System Error Message from Task 9:: Numerical result out of range
or
Last System Error Message from Task 33:: Resource temporarily unavailable
Followed by an MPI_ABORT.
The full output and error logs are here:
Error log run 1
Output run 1
Error log run 2
Output run 2
Any idea what I should try next? These problems do not occur when I take only one C60 molecule instead of two. Should I try to specify memory limits manually?
Your help is much appreciated.
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