Guide for LAMMPS Application

Select the LAMMPS Docker Application.

Navigate to the Application Configuration Screen.

Benchmark commands

Copy the following code block in the Run Script text box to run lj benchmark.

SIZE=14; STEPS=600; GPUS=8; BENCHMARK="in.lj"; cd /benchmark; 
/opt/lammps/tpl/openmpi/bin/mpirun -np $GPUS /opt/lammps/bin/lmp -k on g $GPUS -sf kk -pk 
kokkos cuda/aware on neigh full comm device neigh/qeq full newton on -v x $SIZE -v y $SIZE 
-v z $SIZE -v steps $STEPS -in $BENCHMARK -nocite

Copy the following code block in the Run Script text box to run eam benchmark.

SIZE=17; STEPS=300; GPUS=8; BENCHMARK="in.eam"; cd /benchmark; 
/opt/lammps/tpl/openmpi/bin/mpirun -np $GPUS /opt/lammps/bin/lmp -k on g $GPUS -sf kk -pk 
kokkos cuda/aware on neigh full comm device neigh/qeq full newton on -v x $SIZE -v y $SIZE 
-v z $SIZE -v steps $STEPS -in $BENCHMARK -nocite

Copy the following code block in the Run Script text box to run tersoff benchmark.

SIZE=9; STEPS=300; GPUS=8; BENCHMARK="in.tersoff";cd /benchmark; 
/opt/lammps/tpl/openmpi/bin/mpirun -np $GPUS /opt/lammps/bin/lmp -k on g $GPUS -sf kk -pk 
kokkos cuda/aware on neigh half binsize 5.6 comm device neigh/qeq full newton on -v x 
$SIZE -v y $SIZE -v z $SIZE -v steps $STEPS -in $BENCHMARK -nocite

Copy the following code block in the Run Script text box to run reaxff benchmark.

SIZE=48; STEPS=300; GPUS=8; BENCHMARK="in.reaxc.hns"; cd /benchmark; 
/opt/lammps/tpl/openmpi/bin/mpirun -np $GPUS /opt/lammps/bin/lmp -k on g $GPUS -sf kk -pk 
kokkos cuda/aware on neigh half comm device neigh/qeq full newton on -v x $SIZE -v y $SIZE 
-v z $SIZE -v steps $STEPS -in $BENCHMARK -nocite

Copy the following code block in the Run Script text to run snap benchmark.

SIZE=23; STEPS=400; GPUS=8; BENCHMARK="in.snap.exaalt"; cd /benchmark; 
/opt/lammps/tpl/openmpi/bin/mpirun -np $GPUS /opt/lammps/bin/lmp -k on g $GPUS -sf kk -pk 
kokkos cuda/aware on neigh half comm device neigh/qeq full newton on -v x $SIZE -v y $SIZE 
-v z $SIZE -v steps $STEPS -in $BENCHMARK -nocite

How to compute the Figure of Merit (FOM)

From the completed Workloads list, select the completed LAMMPS job.

Select the STDOUT tab to view the stdout logs. The product of the number of atoms and timesteps/s rate is the FOM.

Here’s an example stdout log from LJ run. The computed FOM is 816,175,360 atoms*timesteps/s (87808000 atoms * 9.295 timesteps/s).

Loop time of 64.5532 on 8 procs for 600 steps with 87808000 atoms
Performance: 4015.291 tau/day, 9.295 timesteps/s