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Quantum ESPRESSO: Difference between revisions
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== Introduction == | == Introduction == | ||
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#SBATCH --tasks-per-node=32 # MPI tasks | #SBATCH --tasks-per-node=32 # MPI tasks | ||
#SBATCH --mem=0 # all memory on node | #SBATCH --mem=0 # all memory on node | ||
module load quantumespresso/6.1 | |||
srun pw.x < si.scf.in | srun pw.x < si.scf.in | ||
}} | }} | ||
The above example requests two whole nodes for a total of 64 processes. | The above example requests two whole nodes for a total of 64 processes. | ||
This is certainly more processors than is needed for the silicon tutorial case. | |||
Please be aware that suitable selection of a process count is complicated, | Please be aware that suitable selection of a process count is complicated, | ||
but it is your responsibility to choose an efficient number. | but it is your responsibility to choose an efficient number. | ||
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There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. | There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. | ||
You must find or create and store your own pseudopotential files. | You must find or create and store your own pseudopotential files. | ||
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