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, 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 |
|---|---|---|---|---|
|
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_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 |