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psi4

Psi4 is an open-source quantum chemistry software written in C++ and driven by Python. It provides various quantum chemistry methods, including density functional theory and Hartree-Fock theory, for calculating configuration interaction and coupled cluster. Psi4 supports multi-core parallel computing, enabling efficient electronic structure calculations for large molecules, suitable for academic research, teaching, and industrial applications.

1. Script Template​

submit.sh
#!/bin/bash
#SBATCH --nodes=1                   # Number of nodes
#SBATCH --ntasks-per-node=14        # Number of cores per node
#SBATCH --ntasks=14                 # Total number of cores
#SBATCH --partition=d1_user_384_32        # Queue partition; must specify the correct partition
#SBATCH --job-name=gs                # Job name
#SBATCH --output=gs.%j.out          # Normal log output (%j parameter value is jobId)
#SBATCH --error=gs.%j.err           # Error log output (%j parameter value is jobId)

 ##############################################
 #          Software Envrironment             #
 ##############################################
 unset I_MPI_PMI_LIBRARY                        # Disable default MPI library, use Intel's built-in
 export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=0   # Parameter modification required for Intel multi-node jobs
 # module load intel/2022 intelmpi/2022
ulimit -s unlimited
ulimit -l unlimited

unset PSI_SCRATCH
export PSI_SCRATCH=/sh3/home/sysadm3/test/pis4/tmp
/sh3/software/app/miniconda3/envs/pis4/bin/psi4 -i PSI4.inp.txt -n 14 --memory 190G