issues with M06-2X dispersion / aug-cc-pVTZ optimization

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2:01:52 PM PST - Thu, Feb 7th 2013

problem rise again in restart

Hello Edo,

When I tried to restart the optimization, I put the ARMCI_DEFAULT_SHMMAX statement in the submission script. But then the " gridquadv0b: cant alloc delchi_ao" problem rises. The restart input I used is

"restart molecule



 title xxxx

 task dft optimize"

Should I keep the memory statement in the restart input?

Thank you!

Best,
Yue

Quote:Edoapra Feb 5th 11:07 pm

No, you cannot set it as high as 20K since the current version of NWChem has an internal limit of 8192

Quote:Yangyue1209 Feb 5th 2:43 pm

Hello Edo,

I wasn't aware of such an environment setting. I found "kernel.shmmax = 20971520000" on my system, then I assume I can set ARMCI_DEFAULT_SHMMAX to 20000 (20971520000/1024/1024), am I right?

Thank you!

Best,
Yue