SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA’s efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.

π 集群上的SIESTA

π 集群系统中已经预装 SIESTA (Intel 版本),可用以下命令加载:

$ module load siesta

π 集群上的Slurm脚本 slurm.test

在 cpu 队列上,总共使用 40 核 (n = 40) cpu 队列每个节点配有 40核,所以这里使用了 1 个节点:


#SBATCH -J nechem_test
#SBATCH -p cpu
#SBATCH -n 40
#SBATCH --ntasks-per-node=40
#SBATCH -o %j.out
#SBATCH -e %j.err

module load siesta/4.0.1-intel-19.0.4-impi

export I_MPI_PMI_LIBRARY=/usr/lib64/
export I_MPI_FABRICS=shm:ofi

ulimit -s unlimited
ulimit -l unlimited

srun --mpi=pmi2 siesta <


$ sbatch slurm.test