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.
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, N_{u} is the number of unique connected saddles, N_{s} is the total number of saddle searches, and N_{f} is the total number of force calls.
Entry | N_{f} | ρ | N_{s} | N_{u} |
---|---|---|---|---|
adaptive_HSphere-lbfgs-davidson-sm50
Date: April 2019 Contributor: Manuel Plasencia Gutierrez Code: softsaddle.tar.gz Input files: adaptive_HSphere-lbfgs-davidson-sm50.tgz |
4.2e+05 ± 1.8e+05 | 0.80 | 1738 | 115 |
adaptive_HSphere-lbfgs-lanczos-sm50
Date: April 2019 Contributor: Manuel Plasencia Gutierrez Code: softsaddle.tar.gz Input files: adaptive_HSphere-lbfgs-lanczos-sm50.tgz |
8.1e+05 ± 3.1e+05 | 0.90 | 3072 | 143 |
adaptive_HSphere-lbfgs-lanczos-sm0
Date: April 2019 Contributor: Manuel Plasencia Gutierrez Code: softsaddle.tar.gz Input files: adaptive_HSphere-lbfgs-lanczos-sm0.tgz |
1.0e+06 ± 4.2e+05 | 0.90 | 2752 | 130 |
eon-dimer-lbfgs-5-rotations-20-bowl_breakout^{1}
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-rotations^{1}
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_breakout^{1}
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-rotations^{1}
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_breakout^{1}
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_breakout^{1}
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-rotations^{1}
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 |