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Feature #3117

Feature #2054: PME on GPU

Coulomb FEP PME on GPU

Added by Magnus Lundborg 4 months ago. Updated about 1 month ago.

Status:
New
Priority:
Normal
Category:
mdrun
Difficulty:
uncategorized
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Description

Offload Coulomb free energy perturbations to the GPU.

History

#1 Updated by Magnus Lundborg 4 months ago

This is just a quick performance test of the (still private) patch on Gerrit (13382).

Test system (decoupling testosterone in a lipid system), 1000 steps (average of 3 runs).
Before patch:
Unperturbed: 47.5 ns/day
Q decoupling: 35.6 ns/day
LJ decoupling: 41.0 ns/day
After patch:
Unperturbed: 47.3 ns/day
Q decoupling: 40.4 ns/day
LJ decoupling: 40.1 ns/day

To verify that the LJ is not negatively affected, running 5000 steps (average of 3 runs):
Before patch:
LJ decoupling: 41.6 ns/day
After patch:
LJ decoupling: 41.6 ns/day

#2 Updated by Magnus Lundborg about 1 month ago

  • Target version changed from future to 2021-infrastructure-stable

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