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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
SIESTA version | Module file | Requirement | Compute Partitions | CPU/GPU |
|---|
5.0.1 | siesta/5.0.1 | openmpi/gcc/5.0.3 | Rocky Linux 9 | ✅ / ❌ |
Example job scripts
| Codeblock | ||
|---|---|---|
| ||
#!/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 |