Difference between revisions of "LAMMPS"
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Vinay Muskan (Talk | contribs) (Created page with "{| |- || LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.<br />LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particle...") |
Vinay Muskan (Talk | contribs) |
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<br />https://docs.lammps.org/Manual.html | <br />https://docs.lammps.org/Manual.html | ||
− | <br />Binary Location:<br />/data/apps/lammps/IntelMPI/src/ | + | <br data-attributes="%20/" />Binary Location:<br data-attributes="%20/" />/data/apps/lammps/IntelMPI/src/lmp_mpi |
− | + | Version: | |
− | Job Script: | + | Job Script: |
− | + | !/bin/bash | |
− | + | SBATCH --partition=large ##sinfo --all ##medium 128 core-1 week and high_mem 256 core and 2 weeks | |
− | + | #SBATCH --ntasks=128 | |
− | + | #SBATCH --job-name=lammps<br data-attributes="%20/" />##SBATCH --mail-user=<br data-attributes="%20/" />#SBATCH --output lammps.%J.out<br data-attributes="%20/" />#SBATCH --error lammps.%J.err###Inputs### | |
− | + | <br data-attributes="%20/" />### modify the appropriate version of the executable<br data-attributes="%20/" />export exec_name=/data/apps/lammps/IntelMPI/src/lmp_mpi<br data-attributes="%20/" />export INP= ## mention the path of your input file## keep the input file on the local directory where this job is launchedulimit -s unlimited<br data-attributes="%20/" />module purge | |
− | <br />### modify the appropriate version of the executable<br />export exec_name=/data/apps/lammps/IntelMPI/src/lmp_mpi<br />export INP= ## mention the path of your input file## keep the input file on the local directory where this job is launchedulimit -s unlimited<br />module purge | + | <br data-attributes="%20/" />module load compiler/2022.0.2 mkl/2022.0.2 mpi/2021.2.0export I_MPI_FABRICS=shm:ofi<br data-attributes="%20/" />export UCX_TLS=sm,udexport UCX_NET_DEVICES=mlx5_0:1 |
− | + | export FI_PROVIDER=mlx<br data-attributes="%20/" />export UCX_UNIFIED_MODE=y<br data-attributes="%20/" />export UCX_USE_MT_MUTEX=yexport OMP_NUM_THREADS=1<br data-attributes="%20/" />#export I_MPI_PIN_ORDER=bunch<br data-attributes="%20/" />#export I_MPI_PIN_DOMAIN=core##Application Execution###<br data-attributes="%20/" />{ time mpiexec.hydra -np $SLURM_NPROCS ${exec_name} -in ${INP}; } > lammps_${SLURM_JOB_ID}.std.out 2>&1 | |
− | <br />module load compiler/2022.0.2 mkl/2022.0.2 mpi/2021.2.0export I_MPI_FABRICS=shm:ofi<br />export UCX_TLS=sm,udexport UCX_NET_DEVICES=mlx5_0:1 | + | |
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− | export FI_PROVIDER=mlx<br />export UCX_UNIFIED_MODE=y<br />export UCX_USE_MT_MUTEX=yexport OMP_NUM_THREADS=1<br />#export I_MPI_PIN_ORDER=bunch<br />#export I_MPI_PIN_DOMAIN=core##Application Execution###<br />{ time mpiexec.hydra -np $SLURM_NPROCS ${exec_name} -in ${INP}; } > lammps_${SLURM_JOB_ID}.std.out 2>&1 | + | |
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|} | |} |
Latest revision as of 11:19, 14 March 2024
LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.
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/bin/bash
SBATCH --partition=large ##sinfo --all ##medium 128 core-1 week and high_mem 256 core and 2 weeks #SBATCH --ntasks=128 #SBATCH --job-name=lammps |
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