| 6:13:34 PM PST - Mon, Feb 4th 2013 |
|
Jwkeller,
The default limit for the number of SCF iterations in the DFT module has not been changed from 30 in NWChem 6.1.1.
You can check the value for your run by searching for the string "Maximum number of iterations", as in the example below
Maximum number of iterations: 30
The only case when NWChem could bail out prematurely (before having reached the 30 cycles limit) is when you are running
under a jobs queuing system (e.g. PBS, LSF, Slurm). If 1) a jobs queuing system is present and 2) NWChem has been configured to detect the wall-time limit during the execution inside the queuing system, then a NWChem job can stop before the 30 cycles limit has been reached, after NWChem has projected that it will run out of time.
Cheers, Edo
|