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System | Who | Action |
|---|---|---|
Graphene with vacancy | Felix/JensH | Increase Fermi Temp from 0.1 to 0.2, use cg |
Graphene with vacancy | cpo | change nbands from -10 to -20, MixerDif(beta=0.03, nmaxold=5, weight=50.0) |
Using ASE Interactively
GPAW Memory Estimation
The get a guess for the right number of nodes to run on for GPAW, run the
following line interactively:
| Code Block |
|---|
gpaw-python <yourjob>.py --dry-run=<numberofnodes>
(e.g. gpaw-python graphene.py --dry-run=16)
|
Number of nodes should be a multiple of 8. This will run quickly
(because it doesn't do the calculation). Then check that the
following number is <3GiBSetup environment variables as follows (assumes csh/tcsh):
| Code Block |
|---|
source /afs/slac/g/suncat/gpaw/setupenv Memory estimate --------------- Calculator 574.32 MiB |