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Conquest

CONQUEST is a first-principles calculation software based on localized orbital density functional theory, capable of large-scale parallel computing with excellent scaling. It uses localized orbitals to represent Kohn-Sham eigenstates or density matrices. CONQUEST can be applied to atoms, molecules, liquids, and solids, and is particularly effective for large systems. CONQUEST can find the ground state using exact diagonalization of the Hamiltonian or through linear-scaling methods. CONQUEST can perform structural relaxation (including unit cell optimization) and molecular dynamics (in NVE, NVT, and NPT ensembles with various thermostats).

1. Script Template​

submit.sh
#!/bin/bash
#SBATCH --nodes=1                   # Number of nodes
#SBATCH --ntasks-per-node=56   	    # Number of cores per node
#SBATCH --ntasks=56                 # Total number of cores
#SBATCH --partition=g2_share   	    # Queue partition; must specify the correct partition
#SBATCH --job-name=conquest    	    # Job name
#SBATCH --output=hello.%j.out       # Normal log output (%j parameter value is jobId)
#SBATCH --error=hello.%j.err        # Error log output (%j parameter value is jobId)
   
##############################################
#          Software Envrironment             #
##############################################
unset I_MPI_PMI_LIBRARY                        # Unset 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           # Load Intel environment
   
##############################################
#               Run job                      #
##############################################
conquest input.file