[LAMMPS] Benchmarking Same As NVIDIA

[AnuragKr]

Hello,

In the link provided, NVIDIA has benchmarked various MD simulation software. I kind of want to replicate the result in the same way with DeePMD-kit on V100. So, first, I attempted to replicate the same result that they had.

LAMMPS Code --

# 3d Lennard-Jones melt

variable        x index 1
variable        y index 1
variable        z index 1

variable        xx equal 20*$x
variable        yy equal 20*$y
variable        zz equal 20*$z

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

run             100

Command to run Lammps

mpirun -np ${gpu_count} lmp -k on g ${gpu_count} -sf kk -pk kokkos cuda/aware on neigh full comm device binsize 2.8 -var x 8 -var y 4 -var z 8 -in ${input}

But they are using kokkos package to produce result. Is it possible to produce same result as kokkos package in ATOM-Time Steps/s as a metric by running Lammps normally like ---

mpiexec -np ${gpu_count} lmp -in ${input}

What changes are required to achieve the above-mentioned result? How do I add the kokkos package to an existing conda DeePMD-kit LAMMPS installation? Is it possible to add additional packages only if I install LAMMPS as a plugin?

[njzjz]

Why do you want to use kokkos?

It looks like kokkos does not provide a plugin, so if you want to use kokkos you have to recompile LAMMPS.

[njzjz]

We do not intend to do it so you have to compile lammps by yourself.

[AnuragKr]

1. Could you please tell me why default potential support was not added?
2. I intend to make generalize the LAMMPS plugin so that it can run both, Is it possible?

[njzjz]

1. We are not intended to distribute something out of the DeePMD-kit field.
2. Yes, but note that LAMMPS plugin needs the same compiler, C++ standard, and MPI standard.

[AnuragKr]

Could you please tell me how the LAMMPS plugin was developed in the DeepMD-kit-only binary file I can see deepmd_lmp where the code of that section is written.

[njzjz]

In source/lmp