Pt heptamer island

SystemMorse

Atoms343

Runs13

Cap—¹

¹ The problem file does not state a cap.

The main metric is Barrier force calls. Scoring rules.

Charts

Cost distribution of 11 ranked rows. Logarithmic bins, from 293200 to 1.908e+07.

No performance profile. The ranked rows have no per-start record.

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	TSASE	293200	3.239e+06	—1	—2
2	Eon svn	496000	752950	—1	—2

¹ A dash in the success rate means that row did not record one.

² A dash in PAR-2 means that row has no PAR-2 score.

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.

These archived rows rank on the value each one published, which leaves out any failure. The failure rule has no score for them, for the reason given with each.

• TSASE · quenchDimer+neb-QM (the entry records no failure count)
• Eon r2006 · Dimer-CG rotation: max=10, tol=1 (the entry records no failure count)
• Eon r2006 · Lanczos-CG rotation: max=50, tol=0.05 (the entry records no failure count)
• Eon r2006 · Lanczos-CG rotation: max=10, tol=0.05 (the entry records no failure count)
• Eon r2006 · Dimer-CG rotation: max=50, tol=1 (the entry records no failure count)
• Eon r2006 · Dimer-LBFGS rotation: max=50, tol=1 (the entry records no failure count)
• Eon r2006 · Dimer-LBFGS rotation: max=10, tol=1 (the entry records no failure count)
• Eon r2006 · Lanczos-LBFGS rotation: max=10, tol=0.05 (the entry records no failure count)
• Eon r2006 · Lanczos-LBFGS rotation: max=50, tol=0.05 (the entry records no failure count)
• TSASE · Dimer-QM rotation: max=50, tol=5 (the entry records no failure count)
• TSASE · alphaDimer-QM (the entry records no failure count)

Band / NEB

Band / NEB. 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	TSASE · quenchDimer+neb-QM	293200	force calls	0	0	10

Minimum mode

Minimum mode. 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	Eon r2006 · Dimer-CG rotation: max=10, tol=1	496000	force calls	0	0	13
2	Eon r2006 · Lanczos-CG rotation: max=50, tol=0.05	653000	force calls	0	0	11
3	Eon r2006 · Lanczos-CG rotation: max=10, tol=0.05	673700	force calls	0	0	10
4	Eon r2006 · Dimer-CG rotation: max=50, tol=1	727100	force calls	0	0	9
5	Eon r2006 · Dimer-LBFGS rotation: max=50, tol=1	778800	force calls	0	0	13
6	Eon r2006 · Dimer-LBFGS rotation: max=10, tol=1	1.122e+06	force calls	0	0	9
7	Eon r2006 · Lanczos-LBFGS rotation: max=10, tol=0.05	1.284e+06	force calls	0	0	8
8	Eon r2006 · Lanczos-LBFGS rotation: max=50, tol=0.05	1.497e+06	force calls	0	0	6
9	TSASE · Dimer-QM rotation: max=50, tol=5	3.239e+06	force calls	0	0	4
10	TSASE · alphaDimer-QM	1.908e+07	force calls	0	0	1

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
TSASE · quenchDimer+neb-QM	Band / NEB	1	force calls		293200		293200	0	0	not recorded	10
Eon r2006 · Dimer-CG rotation: max=10, tol=1	Minimum mode	1	force calls		496000		496000	0	0	not recorded	13
Eon r2006 · Lanczos-CG rotation: max=50, tol=0.05	Minimum mode	2	force calls		653000		653000	0	0	not recorded	11
Eon r2006 · Lanczos-CG rotation: max=10, tol=0.05	Minimum mode	3	force calls		673700		673700	0	0	not recorded	10
Eon r2006 · Dimer-CG rotation: max=50, tol=1	Minimum mode	4	force calls		727100		727100	0	0	not recorded	9
Eon r2006 · Dimer-LBFGS rotation: max=50, tol=1	Minimum mode	5	force calls		778800		778800	0	0	not recorded	13
Eon r2006 · Dimer-LBFGS rotation: max=10, tol=1	Minimum mode	6	force calls		1.122e+06		1.122e+06	0	0	not recorded	9
Eon r2006 · Lanczos-LBFGS rotation: max=10, tol=0.05	Minimum mode	7	force calls		1.284e+06		1.284e+06	0	0	not recorded	8
Eon r2006 · Lanczos-LBFGS rotation: max=50, tol=0.05	Minimum mode	8	force calls		1.497e+06		1.497e+06	0	0	not recorded	6
TSASE · Dimer-QM rotation: max=50, tol=5	Minimum mode	9	force calls		3.239e+06		3.239e+06	0	0	not recorded	4
TSASE · alphaDimer-QM	Minimum mode	10	force calls		1.908e+07		1.908e+07	0	0	not recorded	1