| 12:10:18 PM PDT - Mon, Sep 9th 2013 |
|
Shahab
NWChem has a way to detecting the remaining wall time in a queueing system and terminate the SCF codes (HF, DFT and CCSD). At any given SCF cycle, if the walltime remaining is not enough, the code stops (since your case if a numerical frequence, you have multiple SCF/DFT runs part of it)
However, this is not enabled by default at compile time and works only for certain queuing systems.
For example, if you use PBS, you need to compile the util directory by setting the env. variable PBS (SLURM for SLURM).
Cheers, Edo
|