Benchmarking of mliap version of Lammps

[saitovilnur]

Dear developers,

how should I use this python script in order to benchmark the MLIAP version of Lammps and what speed should I expect to get for MACE-MPA0

Best,
Ilnur Saitov

[ThomasWarford]

This notebook demonstrates how to run the benchmarks: https://github.com/hatemhelal/mace/blob/bench-results/benchmarks/bench_plots.ipynb

Run benchmarks:

    pytest tests/test_benchmark.py --benchmark-save=<some name>

To also include torch.compile benchmarks:

    MACE_FULL_BENCH=1 pytest tests/test_benchmark.py --benchmark-save=<some name>

Convert results to CSV:

    python tests/test_benchmark.py > results.csv

PR #1184 should add this information to the header of test_benchmark.py

[saitovilnur]

@ilyes319
I need the test for lammps (mliap)

[alinelena]

@saitovilnur are you running this on leonardo? and what system do we discuss?

[saitovilnur]

@saitovilnur are you running this on leonardo? and what system do we discuss?

Yes, I am running simulations on leonardo. The system is not so important, I just need a performace test script for mliap-lammps. With this I want to compare the performance of mliap-lammps built with different version of libraries in the python environment (torch, cuequivarance etc.) and also running with different versions of cuda. Now I am using cuda/12.1 with torch-2.5.0 and cuequivariance-0.4.0.