Saddle Search Benchmark

Entries for these benchmarks must record the average number number of force calls as force_calls in benchmark.dat, the standard error of the mean force calls as force_calls_mean_error, the average fraction of saddles that are connected to the initial minimum as fraction_connected, the average total number of saddle searches total_searches, and the average number of unique saddles found unique_saddles.

Pt Heptamer Island

This benchmark measure the effiency of finding saddles for a Pt heptamer island. The initial geometry is provided in con and POSCAR formats. The potential energy is given by a Morse potential: \[ V(r) = D(e^{-2\alpha(r-r_0)} - 2 e^{-\alpha(r-r_0)}) \] with $D=0.7102$, $\alpha=1.6047$, and $r_0=2.897$.

The goal of the benchmark is to deterimine how many force calls it takes to find the 27 connected saddles with a barrier below 1.5 eV. A individual saddle search is considered complete when the norm of the force is reduced to below 10-3 eV/Angstrom.

In the table below ρ is the fraction of saddles found that were connected to the initial minimum, Nu is the number of unique connected saddles, Ns is the total number of saddle searches, and Nf is the total number of force calls.

Entry Nf ρ Ns Nu
eon-dimer-lbfgs-5-rotations-20-bowl_breakout1

Date: 13 Jun 2014 Contributor: Andreas Pedersen Input files: eon-dimer-lbfgs-5-rotations-20-bowl_breakout.tgz

1.3e+06 ± 4.1e+05 0.85 6560 126
eon-md

Date: 15 Jul 2014 Contributor: Sam Chill Code: eon-r2205.tgz Input files: eon-md.tgz

1.5e+06 ± 1.2e+05 0.89 800 52
eon-dimer-lbfgs-5-rotations1

Date: 13 Jun 2014 Contributor: Andreas Pedersen Input files: eon-dimer-lbfgs-5-rotations.tgz

1.7e+06 ± 5.5e+05 0.75 4665 113
eon-dimer-lbfgs-20-rotations-20-bowl_breakout1

Date: 13 Jun 2014 Contributor: Andreas Pedersen Input files: eon-dimer-lbfgs-20-rotations-20-bowl_breakout.tgz

2.7e+06 ± 1.2e+06 0.80 7772 101
eon-dimer-lbfgs-20-rotations1

Date: 13 Jun 2014 Contributor: Andreas Pedersen Input files: eon-dimer-lbfgs-20-rotations.tgz

3.3e+06 ± 1.6e+06 0.75 9666 108
eon-dimer-cg-5-rotations-20-bowl_breakout1

Date: 13 Jun 2014 Contributor: Andreas Pedersen Input files: eon-dimer-cg-5-rotations-20-bowl_breakout.tgz

3.5e+06 ± 2.2e+06 0.70 5312 125
eon-dimer

Date: 15 Jul 2014 Contributor: Sam Chill Code: eon-r2205.tgz Input files: eon-dimer.tgz

3.8e+06 ± 5.3e+05 0.75 11367 109
eon-dimer-cg-20-rotations-20-bowl_breakout1

Date: 13 Jun 2014 Contributor: Andreas Pedersen Input files: eon-dimer-cg-20-rotations-20-bowl_breakout.tgz

7.2e+06 ± 2.9e+06 0.75 11850 123
eon-dimer-cg-20-rotations1

Date: 13 Jun 2014 Contributor: Andreas Pedersen Input files: eon-dimer-cg-20-rotations.tgz

7.9e+06 ± 2.7e+06 0.63 12618 122