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ABINIT: Difference between revisions
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→Example job script
(still needs sample job script) |
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== Example job script == | == Example job script == | ||
ABINIT calculations other than the most trivial tests or tutorial examples should be run via the job scheduler, [[Running jobs|Slurm]]. Below is an example job script for running ABINIT. You should be able to adapt this to your own needs. | ABINIT calculations other than the most trivial tests or tutorial examples should be run via the job scheduler, [[Running jobs|Slurm]]. Below is an example job script for running ABINIT, which uses 64 CPU cores on two nodes for 48 hours, requiring 1024 MB of memory per core. You should be able to adapt this to your own needs and the particular Compute Canada cluster you are using. | ||
{{File | |||
|name=abinit_job.sh | |||
|lang="sh" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --account=def-someuser | |||
#SBATCH --nodes=2 # number of nodes | |||
#SBATCH --ntasks=64 # number of MPI processes | |||
#SBATCH --mem-per-cpu=1024M # memory use per MPI process; default unit is megabytes | |||
#SBATCH --time=2-00:00 # time (DD-HH:MM) | |||
module purge | |||
module load abinit/8.2.2 | |||
srun abinit < parameters.txt >& output.log | |||
}} | |||