====== mlff 使用 ======

===== 例子位置 =====

> demo 位置:  /share/public/20240306-mlff-test

<code bash>
[pengge@login ~]$ cp -rp /share/public/20240306-mlff-test .
[pengge@login ~]$ cd 20240306-mlff-test/lmpsn/
</code>

===== 加载 conda 环境 =====

<code bash>
[pengge@login lmpsn]$ source /share/app/anaconda3/etc/profile.d/conda.sh
[pengge@login lmpsn]$ conda activate PWMLFF
(PWMLFF) [pengge@login lmpsn]$

</code>

===== 检查提交脚本 =====
<code bash>
(PWMLFF) [pengge@login lmpsn]$ cat slurm.sh
#!/bin/sh
#SBATCH --partition=cpu
#SBATCH --job-name=mlff
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16

module load intel/2020 pwmlff lammps4pwmlff
mpirun -np 16 lmp_mpi -in lammps.in
</code>

===== 提交作业 =====

<code bash>
(PWMLFF) [pengge@login lmpsn]$ sbatch slurm.sh
Submitted batch job 990353
(PWMLFF) [pengge@login lmpsn]$ squeue
             JOBID PARTITION     NAME     USER ST       TIME  NODES NODELIST(REASON)
            990353       cpu     mlff   pengge  R       0:01      1 cn1

</code>