Get the same results in total with the same index

keisuke-yanagisawa / exprorer_msmd

MSMD (mixed-solvent molecular dynamics) engine and analysis tools

MIT License

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Get the same results in total with the same index #23

Closed keisuke-yanagisawa closed 4 months ago

keisuke-yanagisawa commented 1 year ago

prep/{PROJECT}.pdb differs from each execution.

keisuke-yanagisawa commented 1 year ago

above difference was resolved by set seed input for packmol. However, the GPU-enabled GROMACS cannot output deterministic results even though gmx mdrun -reprod option used. Note that gmx mdrun -reprod -nb cpu makes the same results, thus the GPU calculation is the reason.

So far I cannot find any other way to make deterministic results.

keisuke-yanagisawa commented 4 months ago

With GROMACS 2024, -reprod option will not use GPU. Use GPUs, Give up the reproducibility