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Quantum ESPRESSO: Difference between revisions
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= Usage = <!--T:3--> | = Usage = <!--T:3--> | ||
To use Quantum ESPRESSO, you need to load a module (see [[Utiliser des modules/en|Using modules]]). You can see available versions using <code>module avail quantumespresso</code> or <code>module spider quantumespresso</code>, and load one with (for example), <code>module load quantumespresso/6. | To use Quantum ESPRESSO, you need to load a module (see [[Utiliser des modules/en|Using modules]]). You can see available versions using <code>module avail quantumespresso</code> or <code>module spider quantumespresso</code>, and load one with (for example), <code>module load quantumespresso/6.6</code>. | ||
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#SBATCH --account=def-someuser | #SBATCH --account=def-someuser | ||
#SBATCH --time=0-1:00 # DD-HH:MM | #SBATCH --time=0-1:00 # DD-HH:MM | ||
#SBATCH --nodes= | #SBATCH --nodes=1 | ||
#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. | |||
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 | |||
srun pw.x < si.scf.in | module load quantumespresso/6.6 | ||
srun pw.x < si.scf.in > si.scf.out | |||
}} | }} | ||
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. | 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. | ||