Segmentation fault in NWChem frequency calculation.


Click here for full thread
Clicked A Few Times
Thanks Edo. Just see your reply and I will try that when I have a chance.

Actually I got my calculations working by doing two things:

(1) ulimit -s unlimited (our default is not unlimited)
(2) using more processes and increase memory global allocation for each process.

I guess it is a combination of (1) stack limit of the compute node (2) size of global memory allocation and (3) ARMCI_DEFAULT_SHMMAX

I never had a clear understanding of how to allocate these optimally. Probably that matters more when the memory available is limited. When running on a system with adequate memory, probably that matters less.


Quote:Edoapra Oct 31st 3:55 pm
I am sorry about my last tip.
Your error log clearly shows that you need to set ARMCI_DEFAULT_SHMMAX
Please try ARMCI_DEFAULT_SHMMAX=8192