LAMMPS

LAMMPS is used for minimization and accelerated dynamics and saddle search. stable_30Sep2026.

Versions

Registry pins for this code.
RoleRefCommitSource
minimization and accelerated dynamics stable_30Sep2026 8de817dd79bf https://github.com/lammps/lammps
saddle search stable_30Sep2026 8de817dd79bf https://github.com/lammps/lammps

Best cost

Best cost for LJ38 double-ended saddleLJ38 double-ended saddle10²10³10⁴cost (force calls, log scale)OPTIM: 131OPTIM131Eon svn: 235.2Eon svn235.2eOn: 259.46eOn259.46pele: 293pele293geodesic: 1208.42geodesic1208.42COMPASS: 1517.3COMPASS1517.3Sella: 2055.3Sella2055.3rgsaddle: 2145.72rgsaddle2145.72TSASE: 3119.56TSASE3119.56LAMMPS: 4526.2LAMMPS4526.2ASE: 4912.84ASE4912.84
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38 transition-state separationLennard-Jones 38 transition-state separation10²10³10⁴10⁵10⁶cost (force calls, log scale)Eon svn: 502.784Eon svn502.784eOn: 520.333eOn520.333OPTIM: 2885OPTIM2885Sella: 31447.3Sella31447.3pele: 52961.9pele52961.9COMPASS: 100831COMPASS100831rgsaddle: 266216rgsaddle266216geodesic: 412102geodesic412102ASE: 444244ASE444244TSASE: 451753TSASE451753LAMMPS: 451959LAMMPS451959
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Pt heptamer islandPt heptamer island10²10³10⁴cost (force calls, log scale)OPTIM: 103OPTIM103Eon svn: 110Eon svn110pele: 449.746pele449.746geodesic: 824.119geodesic824.119ASE: 926.475ASE926.475rgsaddle: 938.102rgsaddle938.102Sella: 968.525Sella968.525COMPASS: 1078.12COMPASS1078.12TSASE: 2524.53TSASE2524.53LAMMPS: 2668.64LAMMPS2668.64eOn: 3080.19eOn3080.19
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38 clustersLennard-Jones 38 clusters10¹10²10³10⁴10⁵cost (force calls, log scale)unknown: 79unknown79rgmin: 81.881rgmin81.881TSASE: 166TSASE166OPTIM: 176OPTIM176pele: 179pele179eOn: 180.137eOn180.137Eon svn: 181Eon svn181DL-FIND: 231.908DL-FIND231.908GMIN: 301.399GMIN301.399ASE: 374.645ASE374.645vc-SQNM: 598.05vc-SQNM598.05Sella: 710.089Sella710.089LAMMPS: 1123.81LAMMPS1123.81pysisyphus: 15124.7pysisyphus15124.7
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38 clusters with Gaussian force noiseLennard-Jones 38 clusters with Gaussian force noise10¹10²10³10⁴cost (force calls, log scale)rgmin: 81.881rgmin81.881DL-FIND: 231.908DL-FIND231.908pele: 268.036pele268.036Eon svn: 300.052Eon svn300.052GMIN: 301.399GMIN301.399ASE: 396.55ASE396.55vc-SQNM: 598.05vc-SQNM598.05Sella: 729.433Sella729.433LAMMPS: 1123.81LAMMPS1123.81
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Morse bulkMorse bulk10⁰10¹10²10³10⁴10⁵cost (force calls, log scale)rgmin: 8.35rgmin8.35TSASE: 19TSASE19Sella: 28.89Sella28.89ASE: 28.91ASE28.91GMIN: 34.4GMIN34.4vc-SQNM: 40.51vc-SQNM40.51OPTIM: 46OPTIM46pele: 51pele51Eon svn: 52Eon svn52eOn: 54.18eOn54.18DL-FIND: 13626.5DL-FIND13626.5LAMMPS: 17656.7LAMMPS17656.7
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Pt heptamer islandPt heptamer island10²10³10⁴cost (force calls, log scale)geodesic: 318.923geodesic318.923eOn: 319.538eOn319.538Eon svn: 336.769Eon svn336.769COMPASS: 561.462COMPASS561.462ASE: 606.923ASE606.923rgsaddle: 732.462rgsaddle732.462LAMMPS: 1398.46LAMMPS1398.46TSASE: 1521.15TSASE1521.15
A shorter bar is a lower cost on a log scale shared by the codes of this problem.

Results

Ranked rows for this code, one version and one method on each row. PAR-2 counts a finished run as the calls it used and a failed run as twice the cap. An archived row shows the average it published, and its PAR-2 applies that rule to the failures the entry records. Scoring rules.

Every ranked row for this code. Select a column heading to sort.
SuiteProblemRowFamilyFamily rankUnitPAR-2PublishedMedian callsMean callsHessiansFD callsFailuresRuns
Double-ended saddle search LJ38 double-ended saddle LAMMPS (30 Sep 2026) · CI-NEB-fire Band / NEB 16 force calls 4526.2 2065 2055.2 0 0 crash 0, divergence 40, cap 0, wrong_stationary 2 50
Double-ended saddle search LJ38 double-ended saddle LAMMPS (30 Sep 2026) · CI-NEB-quickmin Band / NEB 19 force calls 4949.7 2485 2485 0 0 crash 0, divergence 48, cap 0, wrong_stationary 1 50
Double-ended saddle search Lennard-Jones 38 transition-state separation LAMMPS (30 Sep 2026) · CI-NEB-quickmin Band / NEB 20 force calls 451959 9982 9982 0 0 crash 0, divergence 45, cap 0, wrong_stationary 1 51
Double-ended saddle search Lennard-Jones 38 transition-state separation LAMMPS (30 Sep 2026) · CI-NEB-fire Band / NEB 21 force calls 500000 8120 8114.78 0 0 crash 0, divergence 36, cap 0, wrong_stationary 15 51
Double-ended saddle search Pt heptamer island LAMMPS (30 Sep 2026) · CI-NEB-fire Band / NEB 18 force calls 2668.64 1405 1471.69 0 0 crash 0, divergence 6, cap 0, wrong_stationary 9 59
Double-ended saddle search Pt heptamer island LAMMPS (30 Sep 2026) · CI-NEB-quickmin Band / NEB 19 force calls 4566.78 2760 2508.98 0 0 crash 0, divergence 26, cap 0, wrong_stationary 9 59
Minimization Lennard-Jones 38 clusters LAMMPS (30 Sep 2026) · Hessian-free truncated Newton Minimizers 46 force calls 1123.81 974 1066.61 0 0 crash 0, divergence 0, cap 0, wrong_stationary 3 1000
Minimization Lennard-Jones 38 clusters LAMMPS (30 Sep 2026) · Quickmin Minimizers 57 force calls 3138.21 2545 3020.94 0 0 crash 0, divergence 5, cap 0, wrong_stationary 4 1000
Minimization Lennard-Jones 38 clusters LAMMPS (30 Sep 2026) · conjugate gradient Minimizers 59 force calls 4361.3 1550.5 2810.32 0 0 crash 0, divergence 1, cap 148, wrong_stationary 3 1000
Minimization Lennard-Jones 38 clusters LAMMPS (30 Sep 2026) · FIRE Minimizers 60 force calls 5844.9 413 421.053 0 0 crash 0, divergence 224, cap 0, wrong_stationary 49 1000
Minimization Lennard-Jones 38 clusters LAMMPS (30 Sep 2026) · steepest descent Minimizers 65 force calls 14468.2 10000 8298.19 0 0 crash 0, divergence 0, cap 617, wrong_stationary 0 1000
Minimization Lennard-Jones 38 clusters with Gaussian force noise LAMMPS (30 Sep 2026) · Hessian-free truncated Newton Minimizers 17 force calls 1123.81 974 1066.61 0 0 crash 0, divergence 0, cap 0, wrong_stationary 3 1000
Minimization Lennard-Jones 38 clusters with Gaussian force noise LAMMPS (30 Sep 2026) · conjugate gradient Minimizers 19 force calls 2046.69 1776.5 1993.39 0 0 crash 0, divergence 3, cap 0, wrong_stationary 0 1000
Minimization Lennard-Jones 38 clusters with Gaussian force noise LAMMPS (30 Sep 2026) · Quickmin Minimizers 22 force calls 3138.21 2545 3020.94 0 0 crash 0, divergence 5, cap 0, wrong_stationary 4 1000
Minimization Lennard-Jones 38 clusters with Gaussian force noise LAMMPS (30 Sep 2026) · FIRE Minimizers 23 force calls 5802.74 411.5 417.719 0 0 crash 0, divergence 224, cap 0, wrong_stationary 47 1000
Minimization Lennard-Jones 38 clusters with Gaussian force noise LAMMPS (30 Sep 2026) · steepest descent Minimizers 24 force calls 10074.7 6420.5 6693.33 0 0 crash 0, divergence 0, cap 227, wrong_stationary 75 1000
Minimization Morse bulk LAMMPS (30 Sep 2026) · FIRE Minimizers 62 force calls 17656.7 478 473.48 0 0 crash 0, divergence 0, cap 0, wrong_stationary 88 100
Minimization Morse bulk LAMMPS (30 Sep 2026) · conjugate gradient Minimizers 63 force calls 19004.7 95.5 100.24 0 0 crash 0, divergence 0, cap 0, wrong_stationary 95 100
Minimization Morse bulk LAMMPS (30 Sep 2026) · Quickmin Minimizers 64 force calls 19150.8 1695.5 2050.36 0 0 crash 0, divergence 0, cap 0, wrong_stationary 95 100
Minimization Morse bulk LAMMPS (30 Sep 2026) · steepest descent Minimizers 65 force calls 19211.2 258.5 262.2 0 0 crash 0, divergence 0, cap 0, wrong_stationary 96 100
Minimization Morse bulk LAMMPS (30 Sep 2026) · Hessian-free truncated Newton Minimizers 66 force calls 19415 480 512.54 0 0 crash 0, divergence 0, cap 0, wrong_stationary 97 100
Nudged elastic band Pt heptamer island LAMMPS (30 Sep 2026) · CI-NEB-fire Band / NEB 10 force calls per band 1398.46 1400 1398.46 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13
Nudged elastic band Pt heptamer island LAMMPS (30 Sep 2026) · CI-NEB-quickmin Band / NEB 12 force calls per band 3417.69 4020 3417.69 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13