DTU GBar
This document shows how to build a venv for GPAW+ASE.
See also
Information about the GBar.
Information about the DCC software stack.
Creating the venv
Download the gpaw-venv.sh
script
using this link: gpaw-venv.sh
or these commands:
$ gpaw=https://gitlab.com/gpaw/gpaw
$ wget $gpaw/-/raw/master/doc/platforms/gbar/gpaw-venv.sh
and run it like this:
$ sh gpaw-venv.sh <venv-name>
...
After a few minutes, you will have a <venv-name>
folder with
a GPAW installation inside (plus some other stuff).
Note
The GPAW installation will only work on the
XeonE5_2650v4
and XeonE5_2660v3
architectures.
In the following, we will assume that your venv folder is ~/venv/
.
Using the venv
The venv needs to be activated like this:
$ source ~/venv/bin/activate
and you can deactivate it when you no longer need to use it:
$ deactivate
Submitting jobs
Using bsub
See here.
Using MyQueue
First, configure MyQueue:
$ mq config --in-place -Q hpc lsf
Warning
Your ~/.myqueue/config.py
file should look like this:
config = {
'scheduler': 'lsf',
'nodes': [
('XeonE5_2650v4', {'cores': 24, 'memory': '252GB'}),
('XeonE5_2660v3', {'cores': 20, 'memory': '126GB'})]}
Edit this file so that it only contains the
XeonE5_2650v4
and XeonE5_2660v3
architectures.
Then you can submit jobs with:
$ mq submit script.py -R8:4h # 8 cores, 5 hours
$ mq ls
$ mq --help