ABACUS

ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source computational code package developed by the Key Laboratory of Quantum Information and Supercomputing at the University of Science and Technology of China (CNIC). It aims to perform large-scale electronic structure simulations from first principles. It is an open-source first-principles calculation software supporting various basis sets and computational methods, suitable for tasks such as electronic structure optimization, geometry relaxation, and molecular dynamics simulations.

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1. Script Template

submit.sh

#!/bin/bash
#SBATCH --nodes=2                   # Number of nodes
#SBATCH --ntasks-per-node=56       # Number of cores per node
#SBATCH --ntasks=112                 # Total number of cores
#SBATCH --partition=g1_share        # Queue partition; must specify the correct partition
#SBATCH --job-name=hello             # Job name
#SBATCH --output=hello.%j.out        # Standard output log (%j is the jobId)
#SBATCH --error=hello.%j.err         # Error output log (%j is the jobId)

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#          Software Envrironment             #
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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 gcc/12.1.0
module load intel/2022 intelmpi/2022
export IPM_KEYFILE=/sh2/software/mpi/ipm/ipm_intel2022/etc/ipm_key_mpi
export IPM_LOG=FULL
export LD_PRELOAD=/sh2/software/mpi/ipm/ipm_intel2022/lib/libipm.so
mpirun -np 112 abacus

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