lammps GPU test case new

Author: pojeda

benchmark/LAMMPS/GPU/in_3.lj

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+# 3d Lennard-Jones melt
+# Example taken from: https://fzj-jsc.github.io/tuning_lammps/
+variable        x index 60
+variable        y index 60
+variable        z index 60
+variable        t index 1000
+
+variable        xx equal 1*$x
+variable        yy equal 1*$y
+variable        zz equal 1*$z
+
+variable        interval equal $t/2
+
+units           lj
+atom_style      atomic
+
+lattice         fcc 0.8442
+region          box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box      1 box
+create_atoms    1 box
+mass            1 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 1.0 1.0 2.5
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 20 check no
+
+fix             1 all nve
+
+thermo          ${interval}
+thermo_style custom step time  temp press pe ke etotal density
+run             $t

benchmark/LAMMPS/GPU/job-cpu.sh

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+#!/bin/bash
+#SBATCH -A Project_ID
+#SBATCH -t 00:10:00
+#SBATCH -n 28
+
+#Load modules necessary for running LAMMPS
+ml purge
+ml GCC/8.3.0  OpenMPI/3.1.4
+ml LAMMPS/3Mar2020-Python-3.7.4-kokkos
+
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+export OMP_PROC_BIND=spread 
+export OMP_PLACES=threads
+srun lmp -in in_3.lj  > output_cpu.dat
+

benchmark/LAMMPS/GPU/job-gpu.sh

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+#!/bin/bash
+#SBATCH -A Project_ID
+#SBATCH -t 00:10:00
+#SBATCH -c 1
+#SBATCH -n 1
+#SBATCH --gres=gpu:k80:1
+#For v100 uncomment the following line and comment out previous one
+###SBATCH --gres=gpu:v100:(1 or 2)
+
+#Load modules necessary for running LAMMPS
+ml purge
+ml GCC/8.3.0  CUDA/10.1.243  OpenMPI/3.1.4
+ml LAMMPS/3Mar2020-Python-3.7.4-kokkos
+
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+export OMP_PROC_BIND=spread 
+export OMP_PLACES=threads
+srun lmp -in in_3.lj -k on g 1 -sf kk -pk kokkos cuda/aware off > output_gpu.dat
+