Versionen im Vergleich

Schlüssel

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  • Total and partial energies.

  • Atomic forces and stress tensor.

  • Electric dipole moment, Dielectric polarization

  • Atomic, orbital, and bond populations (Mulliken).

  • Electron density, band structure, local and orbital-projected density of states

  • Geometry relaxation, Molecular dynamics, Phonons;

  • Spin polarized calculations (collinear or not).

  • Real-time Time-Dependent Density Functional Theory (TDDFT).

Module

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SIESTA version

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Module file

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Requirement

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Compute Partitions

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CPU/GPU

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5.0.1

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siesta/5.0.1

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openmpi/gcc/5.0.3

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Rocky Linux 9

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✅ / ❌

Example job scripts

Codeblock
languagebash
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --partition=cpu-clx
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --job-name=siesta
  
module load openmpi/gcc/5.0.3
# Load siesta
# Check the table above to find which module to load, depending on the version to be used
module load siesta/5.0.1
  
# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
   
# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m
  
# Do not use the CPU binding provided by slurm
export SLURM_CPU_BIND=none
   
# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close
   
# Important: Do not use srun when SLURM_CPU_BIND=none in combination with the pinning settings defined above
# Carefully check the best binding options for your case
mpirun --bind-to core --map-by numa siesta