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Quantum ESPRESSO: Difference between revisions
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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 StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 | module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 | ||
module load quantumespresso/6.6 | module load quantumespresso/6.6 | ||
srun pw.x < si.scf.in > si.scf.out | srun pw.x < si.scf.in > si.scf.out | ||
}} | }} | ||
The above example requests 32 processes, which is more than 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. See also [[Advanced MPI scheduling]]. | The above example requests 32 processes, which is more than 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. See also [[Advanced MPI scheduling]]. | ||