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choderalab / alchemy

Alchemical tools for OpenMM
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[WIP] Add benchmarking script #50

Closed jchodera closed 8 years ago

jchodera commented 8 years ago

This is the start of a script that benchmarks the alchemically-modified version of a system against the fully-interacting version. Currently, only one test system is supported, and this test system requires the sams project, but eventually we'll have a number of useful alchemical test systems compiled somewhere.

Initial results for Abl:imatinib in explicit solvent with PME:

TIMINGS (CUDA)
reference system       :        9.176 s for     5000 steps (       1.835 ms/step;       94.156 ns/day)
alchemical system      :       11.468 s for     5000 steps (       2.294 ms/step;       75.343 ns/day)
alchemical simulation is        1.250 x slower than unperturbed system

Not too bad. I had expected there would be a much bigger slowdown for the alchemically-modified system.

jchodera commented 8 years ago 
TIMINGS (OpenCL)
reference system       :       30.097 s for     5000 steps (       6.019 ms/step;       14.354 ns/day)
alchemical system      :       57.750 s for     5000 steps (      11.550 ms/step;        7.481 ns/day)
alchemical simulation is        1.919 x slower than unperturbed system