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Quantum ESPRESSO: Difference between revisions
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removed obsolete tutorial reference, mentioned how to disable OpenMP parallelization, which the QE user docs describe as less mature.
m (Added to Software Category) |
(removed obsolete tutorial reference, mentioned how to disable OpenMP parallelization, which the QE user docs describe as less mature.) |
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#SBATCH --mem=0 # all memory on node | #SBATCH --mem=0 # all memory on node | ||
module load quantumespresso/6.1 | module load quantumespresso/6.1 | ||
export OMP_NUM_THREADS=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. 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, but it is your responsibility to choose an efficient number | The above example requests two whole nodes for a total of 64 single-threaded 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, but it is your responsibility to choose an efficient number. | ||
= Notes = <!--T:5--> | = Notes = <!--T:5--> | ||