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GPAW 1.0.0 is available in FGCI.

GPAW 1.1.0 is available in FGCI.

GPAW 1.3.0 is available in FGCI.

 

Sample job desription file for GPAW

&
(executable=gpaw.sh)
(jobname=GPAWtest)
(stdout=gpaw.out)
(stderr=gpaw.err)
(gmlog=log)
(walltime="6 hours")
(count=48)
(runtimeenvironment>="APPS/PHYS/GPAW-1.1.0")
(inputfiles=
("simple_test.py" "simple_test.py")
)
(outputfiles=
("out_gfunctional_gs.txt" "out_functional_gs.txt")
)

 

Command script

#!/bin/bash
echo "Using gpaw"
which gpaw-python
ncores=24
srun gpaw-python simple_test.py

 

 

 

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