Lennard-Jones 75

SystemLennard-Jones

Atoms75

Runs200

Cap1000000 force calls

The main metric is Force calls. Scoring rules.

Charts

Success rate on Lennard-Jones 75, in rank order. The rate is the share of runs that finished. 1 ranked rows did not record a success rate and are not drawn. PDF.

Force calls on each recorded start for Lennard-Jones 75. The box is the quartiles of those counts. A blue point is a success and a vermillion cross is a recorded failure (595). The horizontal position is the recorded count. The vertical offset only keeps marks from covering one another. PDF.

Cost distribution of 4 ranked rows. Logarithmic bins, from 60692 to 2e+06.

No performance profile. One start has no finite cost.

Cost and success SVG

Cost and success. Select the plot for the full SVG.

A shorter bar is a lower cost on a log scale shared by the codes of this problem.

Leaderboard

A shorter bar is a lower cost on the log scale for that problem. Select a column heading to sort.

Rank	Code	Best	Median	Success	PAR-2
1	GMIN	60692	1.96655e+06	100.0%	60692
2	ASE	2e+06	2e+06	0.0%	2e+06

The tables below list every ranked row, by method family and overall.

A run short of the full set, or a run that is not the stock method, stays off the ranked table.

Basin hopping / global

Basin hopping / global. One row is one code, one version, and one method. A lower cost is better. 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. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.

Rank	Row	Cost	Unit	Hessians	FD calls	Runs
1	GMIN · basin-hopping with symmetrise csm moves	60692	force calls	0	0	200
2	GMIN (df8da599) · parallel tempering basin-hopping	1.96655e+06	force calls	0	0	200
3	GMIN (df8da599) · basin-hopping	1.99209e+06	force calls	0	0	200
4	ASE (3.29.0) · BasinHopping	2e+06	force calls	0	0	200

Overall

One row is one code, one version, and one method. A lower cost is better. 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. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.

Row	Family	Family rank	Unit	PAR-2	Published	Median calls	Mean calls	Hessians	FD calls	Failures	Runs
GMIN · basin-hopping with symmetrise csm moves	Basin hopping / global	1	force calls	60692	60692	38118	60692	0	0	0 failed	200
GMIN (df8da599) · parallel tempering basin-hopping	Basin hopping / global	2	force calls	1.96655e+06		1e+06	986545	0	0	crash 0, divergence 0, cap 196, wrong_stationary 0	200
GMIN (df8da599) · basin-hopping	Basin hopping / global	3	force calls	1.99209e+06		1e+06	997087	0	0	crash 0, divergence 0, cap 199, wrong_stationary 0	200
ASE (3.29.0) · BasinHopping	Basin hopping / global	4	force calls	2e+06		1e+06	1e+06	0	0	crash 0, divergence 0, cap 200, wrong_stationary 0	200