LAMMPS
===================================

Following version is available.


.. csv-table:: Large-scale Parallel Computing Server
   :header: "version", "module","execution queue"
   :widths: 20, 79, 1

   "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


.. csv-table:: Accelerator server
   :header: "version", "module","queue"
   :widths: 20, 79, 1

   "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

.. code-block :: none

   #!/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

.. code-block :: none

   #!/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

.. code-block :: none

   #!/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

.. code-block :: none

   #!/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