Closed badisa closed 2 months ago
RTX 4090 Cuda Arch 8.9
dhfr-apo: N=23558 speed: 1010.03ns/day dt: 2.5fs (ran 100000 steps in 21.39s) dhfr-apo-barostat-interval-25: N=23558 speed: 943.35ns/day dt: 2.5fs (ran 100000 steps in 22.90s) building a protein system with 1758 protein atoms and 7047 water atoms hif2a-apo: N=8805 speed: 1710.75ns/day dt: 2.5fs (ran 100000 steps in 12.63s) hif2a-apo-barostat-interval-25: N=8805 speed: 1449.09ns/day dt: 2.5fs (ran 100000 steps in 14.91s) hif2a-rbfe-barostat-interval-25: N=8840 speed: 1071.11ns/day dt: 2.5fs (ran 100000 steps in 20.17s) hif2a-rbfe-local: N=8840 speed: 1692.30ns/day dt: 2.5fs (ran 100000 steps in 12.77s) hif2a-rbfe-barostat-interval-25-water-sampling-interval-400: N=8840 speed: 1037.14ns/day dt: 2.5fs (ran 100000 steps in 20.83s) solvent-apo: N=6282 speed: 2098.06ns/day dt: 2.5fs (ran 100000 steps in 10.30s) solvent-apo-barostat-interval-25: N=6282 speed: 1910.43ns/day dt: 2.5fs (ran 100000 steps in 11.31s) solvent-rbfe-barostat-interval-25: N=6317 speed: 1489.62ns/day dt: 2.5fs (ran 100000 steps in 14.50s) solvent-rbfe-local: N=6317 speed: 1980.73ns/day dt: 2.5fs (ran 100000 steps in 10.91s) vacuum-rbfe: N=35 speed: 18594.25ns/day dt: 2.5fs (ran 100000 steps in 1.16s) building a protein system with 1758 protein atoms and 7047 water atoms NonbondedInteractionGroup_f32: N=8840 Frames=1000 Params=5 speed: 1143.75 executions/seconds (ran 10000 potentials in 8.74s) du_dp=True, du_dx=True, u=True NonbondedInteractionGroup_f64: N=8840 Frames=1000 Params=5 speed: 650.69 executions/seconds (ran 10000 potentials in 15.37s) du_dp=True, du_dx=True, u=True HarmonicBond_f32: N=8840 Frames=1000 Params=5 speed: 1480.25 executions/seconds (ran 10000 potentials in 6.76s) du_dp=True, du_dx=True, u=True HarmonicBond_f64: N=8840 Frames=1000 Params=5 speed: 1477.87 executions/seconds (ran 10000 potentials in 6.77s) du_dp=True, du_dx=True, u=True HarmonicAngleStable_f32: N=8840 Frames=1000 Params=5 speed: 1434.86 executions/seconds (ran 10000 potentials in 6.97s) du_dp=True, du_dx=True, u=True HarmonicAngleStable_f64: N=8840 Frames=1000 Params=5 speed: 1421.22 executions/seconds (ran 10000 potentials in 7.04s) du_dp=True, du_dx=True, u=True PeriodicTorsion_f32: N=8840 Frames=1000 Params=5 speed: 1436.35 executions/seconds (ran 10000 potentials in 6.96s) du_dp=True, du_dx=True, u=True PeriodicTorsion_f64: N=8840 Frames=1000 Params=5 speed: 1424.48 executions/seconds (ran 10000 potentials in 7.02s) du_dp=True, du_dx=True, u=True ChiralAtomRestraint_f32: N=8840 Frames=1000 Params=5 speed: 1670.08 executions/seconds (ran 10000 potentials in 5.99s) du_dp=True, du_dx=True, u=True ChiralAtomRestraint_f64: N=8840 Frames=1000 Params=5 speed: 1657.42 executions/seconds (ran 10000 potentials in 6.03s) du_dp=True, du_dx=True, u=True NonbondedPairListPrecomputed_f32: N=8840 Frames=1000 Params=5 speed: 1635.62 executions/seconds (ran 10000 potentials in 6.11s) du_dp=True, du_dx=True, u=True NonbondedPairListPrecomputed_f64: N=8840 Frames=1000 Params=5 speed: 1617.85 executions/seconds (ran 10000 potentials in 6.18s) du_dp=True, du_dx=True, u=True Nonbonded_f32: N=8840 Frames=1000 Params=5 speed: 978.09 executions/seconds (ran 10000 potentials in 10.22s) du_dp=True, du_dx=True, u=True Nonbonded_f64: N=8840 Frames=1000 Params=5 speed: 219.21 executions/seconds (ran 10000 potentials in 45.62s) du_dp=True, du_dx=True, u=True SummedPotential(NonbondedInteractionGroup, NonbondedInteractionGroup)_f32: N=8840 Frames=1000 Params=5 speed: 896.97 executions/seconds (ran 10000 potentials in 11.15s) du_dp=True, du_dx=True, u=True SummedPotential(NonbondedInteractionGroup, NonbondedInteractionGroup)_f64: N=8840 Frames=1000 Params=5 speed: 527.77 executions/seconds (ran 10000 potentials in 18.95s) du_dp=True, du_dx=True, u=True
dhfr-apo: N=23558 speed: 1500.35ns/day dt: 2.5fs (ran 100000 steps in 14.40s) dhfr-apo-barostat-interval-25: N=23558 speed: 1358.20ns/day dt: 2.5fs (ran 100000 steps in 15.91s) building a protein system with 1758 protein atoms and 7047 water atoms hif2a-apo: N=8805 speed: 2424.14ns/day dt: 2.5fs (ran 100000 steps in 8.91s) hif2a-apo-barostat-interval-25: N=8805 speed: 2002.71ns/day dt: 2.5fs (ran 100000 steps in 10.79s) hif2a-rbfe-barostat-interval-25: N=8840 speed: 1438.11ns/day dt: 2.5fs (ran 100000 steps in 15.02s) hif2a-rbfe-local: N=8840 speed: 1875.33ns/day dt: 2.5fs (ran 100000 steps in 11.52s) hif2a-rbfe-barostat-interval-25-water-sampling-interval-400: N=8840 speed: 1363.70ns/day dt: 2.5fs (ran 100000 steps in 15.84s) solvent-apo: N=6282 speed: 2829.15ns/day dt: 2.5fs (ran 100000 steps in 7.64s) solvent-apo-barostat-interval-25: N=6282 speed: 2505.44ns/day dt: 2.5fs (ran 100000 steps in 8.62s) solvent-rbfe-barostat-interval-25: N=6317 speed: 1954.64ns/day dt: 2.5fs (ran 100000 steps in 11.05s) solvent-rbfe-local: N=6317 speed: 2229.19ns/day dt: 2.5fs (ran 100000 steps in 9.69s) vacuum-rbfe: N=35 speed: 18268.92ns/day dt: 2.5fs (ran 100000 steps in 1.18s) building a protein system with 1758 protein atoms and 7047 water atoms NonbondedInteractionGroup_f32: N=8840 Frames=1000 Params=5 speed: 1162.35 executions/seconds (ran 10000 potentials in 8.60s) du_dp=True, du_dx=True, u=True NonbondedInteractionGroup_f64: N=8840 Frames=1000 Params=5 speed: 650.21 executions/seconds (ran 10000 potentials in 15.38s) du_dp=True, du_dx=True, u=True HarmonicBond_f32: N=8840 Frames=1000 Params=5 speed: 1478.47 executions/seconds (ran 10000 potentials in 6.76s) du_dp=True, du_dx=True, u=True HarmonicBond_f64: N=8840 Frames=1000 Params=5 speed: 1478.07 executions/seconds (ran 10000 potentials in 6.77s) du_dp=True, du_dx=True, u=True HarmonicAngleStable_f32: N=8840 Frames=1000 Params=5 speed: 1432.26 executions/seconds (ran 10000 potentials in 6.98s) du_dp=True, du_dx=True, u=True HarmonicAngleStable_f64: N=8840 Frames=1000 Params=5 speed: 1420.75 executions/seconds (ran 10000 potentials in 7.04s) du_dp=True, du_dx=True, u=True PeriodicTorsion_f32: N=8840 Frames=1000 Params=5 speed: 1438.94 executions/seconds (ran 10000 potentials in 6.95s) du_dp=True, du_dx=True, u=True PeriodicTorsion_f64: N=8840 Frames=1000 Params=5 speed: 1424.51 executions/seconds (ran 10000 potentials in 7.02s) du_dp=True, du_dx=True, u=True ChiralAtomRestraint_f32: N=8840 Frames=1000 Params=5 speed: 1670.13 executions/seconds (ran 10000 potentials in 5.99s) du_dp=True, du_dx=True, u=True ChiralAtomRestraint_f64: N=8840 Frames=1000 Params=5 speed: 1658.82 executions/seconds (ran 10000 potentials in 6.03s) du_dp=True, du_dx=True, u=True NonbondedPairListPrecomputed_f32: N=8840 Frames=1000 Params=5 speed: 1634.76 executions/seconds (ran 10000 potentials in 6.12s) du_dp=True, du_dx=True, u=True NonbondedPairListPrecomputed_f64: N=8840 Frames=1000 Params=5 speed: 1617.17 executions/seconds (ran 10000 potentials in 6.18s) du_dp=True, du_dx=True, u=True Nonbonded_f32: N=8840 Frames=1000 Params=5 speed: 1044.73 executions/seconds (ran 10000 potentials in 9.57s) du_dp=True, du_dx=True, u=True Nonbonded_f64: N=8840 Frames=1000 Params=5 speed: 218.68 executions/seconds (ran 10000 potentials in 45.73s) du_dp=True, du_dx=True, u=True SummedPotential(NonbondedInteractionGroup, NonbondedInteractionGroup)_f32: N=8840 Frames=1000 Params=5 speed: 915.51 executions/seconds (ran 10000 potentials in 10.92s) du_dp=True, du_dx=True, u=True SummedPotential(NonbondedInteractionGroup, NonbondedInteractionGroup)_f64: N=8840 Frames=1000 Params=5 speed: 526.73 executions/seconds (ran 10000 potentials in 18.99s) du_dp=True, du_dx=True, u=True
Benchmarks
RTX 4090 Cuda Arch 8.9
Caveats
Master
PR