James: Created page with "Complete GPAW documentation can be found at https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html GPAW is currently available on Penzias HPC system. Two examples of running GPAW computation on Penzias are provided below. '''1. Single-core job.''' -- Copy single-core example to your current directory with

 cp /share/apps/gpaw/default/test/gpaw_serial_example.py ./

-- Prepare the job script:

 #!/bin/bash #SBATCH --partition production #SBATCH --jo..."

2022-10-20T20:07:09Z

Created page with "Complete GPAW documentation can be found at https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html GPAW is currently available on Penzias HPC system. Two examples of running GPAW computation on Penzias are provided below. '''1. Single-core job.''' -- Copy single-core example to your current directory with <pre> cp /share/apps/gpaw/default/test/gpaw_serial_example.py ./ </pre> -- Prepare the job script: <pre> #!/bin/bash #SBATCH --partition production #SBATCH --jo..."

New page

Complete GPAW documentation can be found at https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html

GPAW is currently available on Penzias HPC system.

Two examples of running GPAW computation on Penzias are
provided below.

'''1. Single-core job.'''

-- Copy single-core example to your current directory with
<pre>
cp /share/apps/gpaw/default/test/gpaw_serial_example.py ./
</pre>

-- Prepare the job script:
<pre>
#!/bin/bash
#SBATCH --partition production
#SBATCH --job-name gpaw_ser
#SBATCH --nodes=
#SBATCH --ntasks

echo "Starting..."
cd $SLURM_SUBMIT_DIR
python gpaw_serial_example.py > out.log
echo "Done..."
</pre>

-- Load the gpaw module
<pre>
module load gpaw
</pre>

-- Submit the job.

'''2. Parallel (MPI multithreaded) job'''

-- Copy parallel example to your current directory with
<pre>
cp /share/apps/gpaw/default/test/gpaw_parallel_example.py ./
</pre>

-- Prepare the job script:
<pre>
#!/bin/bash
#SBATCH --partition production
#SBATCH --job-name gpaw_par
#SBATCH --nodes=
#SBATCH --ntasks

echo "Starting..."
cd $SBATCH_SUBMIT_DIR
python gpaw_parallel_example.py > out.log
echo "Done..."
</pre>

-- Load the gpaw module (unless already loaded)
<pre>
module load gpaw
</pre>

-- Submit the job.

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