slurm设置相关

Anvil的设置 这样直接是并行不会丢失速度  用srun就行
#!/bin/bash

# Copy/paste this job script into a text file and submit with the command:

#    sbatch thefilename

# job standard output will go to the file slurm-%j.out (where %j is the job ID)

#SBATCH -A mat240069

#SBATCH -p wholenode # the default queue is "wholenode" queue

#SBATCH --time=00:10:00   # walltime limit (HH:MM:SS)

#SBATCH --nodes=4   # number of nodes

#SBATCH --cpus-per-task=1

#SBATCH --ntasks=512  #  

#SBATCH --job-name="lmp"

#SBATCH -o out%j     # Name of stdout output file

#SBATCH -e err%j     # Name of stderr error file

#SBATCH --mail-user=kluo@iastate.edu

#SBATCH --mail-type=all   # Send email to above address at begin and end of job

export OMP_NUM_THREADS=1

export TF_INTRA_OP_PARALLELISM_THREADS=1

export TF_INTER_OP_PARALLELISM_THREADS=1

source ~/.bashrc

{ source /anvil/projects/x-phy220096/kluo/Mg/dis18/lmp2210.sh; }

#srun --mpi=pmi2 -n 128 lmp < in.elastic

srun --mpi=pmi2 -n $SLURM_NTASKS lmp -i run.in -l reatart.log -v lo_temp 0.1 -v hi_temp 0.1  -v SHEARDx xz -v ERATEX 0.0001 -v dumpfq 10000 -v seed 90000 -v nsteps 500

#!/bin/bash

# Copy/paste this job script into a text file and submit with the command:

#    sbatch thefilename

# job standard output will go to the file slurm-%j.out (where %j is the job ID)

#SBATCH -A mch220024

#SBATCH -p wholenode # the default queue is "wholenode" queue

#SBATCH --time=24:00:00   # walltime limit (HH:MM:SS)

#SBATCH --nodes=1   # number of nodes 同步设置node与下面的cpus-per-task，保持一致就解决了通讯问题

#SBATCH --cpus-per-task=2

#SBATCH --ntasks=64  #  不超过一个节点即保持128就行 即n128 node 4 

#SBATCH --job-name="lmp"

#SBATCH -o out%j     # Name of stdout output file

#SBATCH -e err%j     # Name of stderr error file

#SBATCH --mail-user=kluo@iastate.edu

#SBATCH --mail-type=all   # Send email to above address at begin and end of job

# Set environment variables

export OMP_NUM_THREADS=1

export TF_INTRA_OP_PARALLELISM_THREADS=1

export TF_INTER_OP_PARALLELISM_THREADS=1

因为只有1008个原子 这样设置是最高效的目前，不同的任务都要重新测试，当原子很多的时候尽量加大ntasks的数值

source ~/.bashrc

{ source /anvil/projects/x-phy220096/kluo/Mg/dis18/lmp2210.sh; } 

# Execute the job with srun

srun --mpi=pmi2 -n $SLURM_NTASKS lmp -i eqNVT.in

#mpirun -np 256 lmp < in.lammps