memory total ignored in $HOME/.nwchemrc?

From NWChem

Viewed 1007 times, With a total of 1 Posts
Jump to: navigation, search

Gets Around
Threads 18
Posts 133
I had some baffling problems trying to allocate enough memory to keep all semidirect integrals cached on a job. After a while I realized that the "Memory information" section printed out near the beginning of the run was not changing no matter how I altered memory_total in my ~/.nwchemrc.

If I put "memory_total 4000 mb" (or any other number) in ~/.nwchemrc it appears to be ignored. If I put "memory total 4000 mb" in the .nw file itself the directive is respected. I even tried putting "memory total 4000 mb" (no underscore) in ~/.nwchemrc, in case the .nwchemrc generator was wrong to use an underscore.

I have run nwchem under strace and I can confirm that it is opening and reading my ~/.nwchemrc. NWChem is correctly picking up my custom basis set library path from ~/.nwchemrc.

I am running revision 26971, the 6.5 snapshot from the end of March. I have this problem under both Ubuntu Linux 14.04 and OS X Yosemite.

Gets Around
Threads 18
Posts 133
Wait, no, I am just blind. In an input file you can use more readable notations like "4000 mb". In the .nwchemrc file you have to just give a number of doubles, like 500000000. You can put "4000 mb" in your .nwchemrc file but the invalid directive will be silently ignored.
Edited On 2:39:46 PM PDT - Thu, Apr 30th 2015 by Mernst

Forum >> NWChem's corner >> Running NWChem

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC