Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) 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 4.1.3 is currently installed in the HPC systems. To submit Siesta jobs, login to any of the login nodes, change to your working directory and create a job submission script using the following template (run_script):

#!/bin/bash
#PBS -P siesta_4.1b3
#PBS -j oe
#PBS -N siesta_job1

###Submit job to parallel12 with 2*12 threads specified
#PBS -q parallel12
#PBS -l select=2:ncpus=12:mpiprocs=12:mem=10GB

###The following two lines are for submitting jobs to parallel24 queue
###PBS -q parallel24
###PBS -l select=2:ncpus=24:mpiprocs=24:mem=20GB
cd $PBS_O_WORKDIR;   ## this line is needed, do not delete.
np=$( cat  ${PBS_NODEFILE} |wc -l );  ### get number of CPUs
source /etc/profile.d/rec_modules.sh
module load siesta-4.1-b3
export EXE=`which siesta`

mpirun -np $np -f ${PBS_NODEFILE} $EXE < input.fdf > ouput.out

and submit your jobs using this command:

$ qsub run_script

All batch jobs should be submit from the high performance workspace /hpctmp or /hpctmp2.
Please feedback problems to nusit-hpc@nus.edu.sg.