OPTIM

OPTIM is used for saddle search. Wales group OPTIM, from the same URL as gmin.

Versions

Registry pins for this code.
RoleRefCommitSource
saddle search svn.tar.bz2 latest https://www-wales.ch.cam.ac.uk/svn.tar.bz2

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 38Lennard-Jones 3810¹10²10³10⁴10⁵cost (force calls, log scale)Sella: 17.8Sella17.8OPTIM: 25OPTIM25pele: 25pele25TSASE: 25TSASE25rgsaddle: 26.12rgsaddle26.12eOn: 26.385eOn26.385Eon svn: 26.385Eon svn26.385pARTn: 2619.84pARTn2619.84pysisyphus: 4017.14pysisyphus4017.14SoftSaddle: 18700.6SoftSaddle18700.6
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 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 Lennard-Jones 38Lennard-Jones 3810¹10²10³10⁴10⁵cost (force calls, log scale)Sella: 68.74Sella68.74OPTIM: 145OPTIM145pele: 192pele192Eon svn: 237Eon svn237eOn: 280.33eOn280.33OptKing: 7030.36OptKing7030.36rgsaddle: 7803.19rgsaddle7803.19pARTn: 20000pARTn20000TSASE: 20000TSASE20000
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 island10¹10²10³10⁴cost (force calls, log scale)Sella: 53Sella53OPTIM: 71OPTIM71pele: 88pele88Eon svn: 106Eon svn106eOn: 108.796eOn108.796rgsaddle: 223.898rgsaddle223.898OptKing: 1059.98OptKing1059.98TSASE: 1144.31TSASE1144.31pARTn: 1970.22pARTn1970.22
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 OPTIM · DNEB + hybrid eigenvector following Connect / double-ended 1 force calls 131 131 120 131 0 0 0 failed 50
Double-ended saddle search Lennard-Jones 38 transition-state separation OPTIM · DNEB + hybrid eigenvector following + Djikstra shortest path Connect / double-ended 1 force calls 2885 2885 2565 2885 0 0 0 failed 51
Double-ended saddle search Pt heptamer island OPTIM · DNEB + hybrid eigenvector following Connect / double-ended 1 force calls 103 103 98 103 0 0 0 failed 59
Double-ended saddle search Pt heptamer island OPTIM · climbing string Connect / double-ended 3 force calls 319 319 286 319 0 0 0 failed 59
Lowest eigenvector Lennard-Jones 38 OPTIM · hybrid eigenvector following Connect / double-ended 1 force calls 25 25 23 25 0 0 0 failed 200
Minimization Lennard-Jones 38 clusters OPTIM · L-BFGS Minimizers 7 force calls 176 176 166 176 0 0 0 failed 1000
Minimization Lennard-Jones 38 clusters OPTIM (svn-snapshot) · L-BFGS Minimizers 17 force calls 270.341 217 230.724 0 0 crash 0, divergence 0, cap 0, wrong_stationary 2 1000
Minimization Morse bulk OPTIM · L-BFGS Minimizers 16 force calls 46 46 45 46 0 0 0 failed 100
Minimization Morse bulk OPTIM (svn-snapshot) · L-BFGS Minimizers 59 force calls 17408.8 65 65.19 0 0 crash 0, divergence 0, cap 0, wrong_stationary 87 100
Transition state optimization Lennard-Jones 38 OPTIM · hybrid eigenvector following Connect / double-ended 1 force calls 145 145 119 145 0 0 0 failed 200
Transition state optimization Pt heptamer island OPTIM · hybrid eigenvector following Connect / double-ended 1 force calls 71 71 70 71 0 0 0 failed 49