5.16. LAMMPS

Following version is available.

Large-scale Parallel Computing Server

version	module	execution queue
29 AUG 2024	/work/app/LAMMPS/lammps-29Aug2024_cpu/src/lmp_mpi	P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001

Attention

Execute following command in advance.

module load oneapi/2025.0.1

Accelerator server

version	module	queue
29 AUG 2024	/work/app/LAMMPS/lammps-29Aug2024_gpu/build/lmp_gpu	A_002 CA_001 DA_002

Attention

Execute following command in advance.

module load oneapi/2025.0.1

module load cuda/12.8

• Job Submission Script

・Large-scale Parallel Computing Server

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

module load oneapi/2025.0.1

cd ${PBS_O_WORKDIR}

mpirun [ -np MPI total tasks ] [ -ppn MPI tasks per node ] /work/app/LAMMPS/lammps-29Aug2024_cpu/src/lmp_mpi  < input file > output file 2> error file

・Accelerator server

#!/bin/sh
#PBS -l select=1[:ncpus=number of CPUs][:ngpus=number of GPUs]
#PBS -q CA_001
#PBS -N jobname

module load oneapi/2025.0.1
module load cuda/12.8

cd ${PBS_O_WORKDIR}

mpirun [ -np MPI total tasks ] [ -ppn MPI tasks per node ] /work/app/LAMMPS/lammps-29Aug2024_gpu/build/lmp_gpu -sf gpu -pk gpu MPI tasks per node < input file > output file 2> error file

• Example

・Large-scale Parallel Computing Server

#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N lammps

module load oneapi/2025.0.1

cd ${PBS_O_WORKDIR}

mpirun -np 112 -ppn 112 /work/app/LAMMPS/lammps-29Aug2024_cpu/src/lmp_mpi  < in.lj > lammps.out 2> lammps.err

・Accelerator server

#!/bin/sh
#PBS -l select=1:ncpus=2:ngpus=2
#PBS -q CA_001
#PBS -N lammps

module load oneapi/2025.0.1
module load cuda/12.8

cd ${PBS_O_WORKDIR}

mpirun -np 2 -ppn 2 /work/app/LAMMPS/lammps-29Aug2024_gpu/build/lmp_gpu -sf gpu -pk gpu 2 < in.lj > lammps.out 2> lammps.err