Entries for these benchmarks must record the average number number of force calls as force_calls in benchmark.dat, the maximum number of force calls as force_calls_max, the minimum number of force calls as force_calls_min, and the number of failed minimizations as nfailed
This benchmark tests the performance of optimizers starting from 1000 randomly generated Lennard-Jones 38 clusters. A tar file containing the structures is here: lj38.tgz.
The L2 norm of the force must be reduced to at least 0.01 energy / distance. The maximum number of force calls that may be made cannot exceed 10,000. Runs that exceed the maximum number of force calls or fail to converge for any other reason are considered failed.
| Entry | <N> | min N | max N | Failed |
|---|---|---|---|---|
|
newton-method1
Date: 30 May 2020 Contributor: Naman Katyal Input files: newton-method.tgz |
79 | 46 | 144 | 0 |
|
tsase-sdlbfgs1
Date: 26 Jun 2020 Contributor: R Ciufo Input files: tsase-sdlbfgs.tgz |
166 | 86 | 430 | 0 |
|
optim
Comments:
The L-BFGS memory length was set to 100 steps and the maximum move distance
was 0.2 distance units. Steps that increase energy are never accepted. This
is enforced by ensuring the step direction points downhill and, if necesary,
reducing the step size.
|
176 | 90 | 421 | 0 |
|
pele-lbfgs-M100-maxstep0.2
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs-M100-maxstep0.2.tgz |
179 | 90 | 540 | 0 |
|
eon-lbfgs
Comments:
L-BFGS with an initial diagonal inverse hessian equal to 0.004 distance squared
per energy. The memory length was set to 100 steps and the maximum move
distance was 0.2 distance units. The LBFGS history was reset when the angle
between the descent direction and the force became greater than 90º or a
step greater than the max move was taken.
|
181 | 90 | 405 | 0 |
|
pele-lbfgs-M20-maxstep0.1
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs-M20-maxstep0.1.tgz |
222 | 116 | 507 | 0 |
|
pele-lbfgs-M4-maxstep0.2
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs-M4-maxstep0.2.tgz |
230 | 100 | 620 | 0 |
|
scipy-lbfgs1
Date: 28 Aug 2013 Contributor: Jacob Stevenson Input files: scipy-lbfgs.tgz |
230 | 105 | 545 | 0 |
|
pele-lbfgs-M10-maxstep0.1
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs-M10-maxstep0.1.tgz |
235 | 115 | 523 | 0 |
|
pele-lbfgs-M4-maxstep0.1
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs-M4-maxstep0.1.tgz |
249 | 127 | 575 | 0 |
|
pele-lbfgs-M1-maxstep0.1
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs-M1-maxstep0.1.tgz |
287 | 132 | 712 | 0 |
|
ase-lbfgs1
Date: 27 Aug 2013 Contributor: Sam Chill Input files: ase-lbfgs.tgz |
355 | 166 | 9317 | 1 |
|
pele-lbfgs-M4-maxstep0.05
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs-M4-maxstep0.05.tgz |
379 | 200 | 773 | 0 |
|
ase-lbfgslinesearch1
Date: 27 Aug 2013 Contributor: Sam Chill Input files: ase-lbfgslinesearch.tgz |
417 | 239 | 862 | 0 |
|
eon-cg
Date: 24 Jun 2013 Contributor: Sam Chill Code: eon-r2025.tgz Input files: eon-cg.tgz |
453 | 207 | 1153 | 0 |
|
ase-BFGS1
Date: 01 Jun 2020 Contributor: R Ciufo Input files: ase-BFGS.tgz |
463 | 243 | 8210 | 1 |
|
eon-sd-twopoint
Comments:
This steepest descent algoirthm uses the Barzilai and Borwein method for
determining the step size. The next position is determinied by
$$ x_{k+1} = x_k - \mathbf{S}_k g_k $$
where the step size $\mathbf{S}_k$ is
$$ S_k = \alpha_k \mathbf{I} $$
where $\mathbf{I}$ is the identity matrix and $\alpha_k$ is given by
$$ \alpha_k = \frac{\Delta x \cdot \Delta x}{\Delta x \cdot \Delta g} $$
with $\Delta x = x_k - x_{k-1}$ and $\Delta g = g_k - g_{k-1}$. For this
problem, $\alpha_0$ was set to 0.001.
|
539 | 182 | 2502 | 0 |
|
ase-fire1
Date: 23 Aug 2013 Contributor: Sam Chill Input files: ase-fire.tgz |
656 | 208 | 1000 | 0 |
|
eon-fire
Date: 24 Jun 2013 Contributor: Sam Chill Code: eon-r2025.tgz Input files: eon-fire.tgz |
731 | 227 | 2918 | 0 |
|
ase-preconlbfgs1
Date: 16 Jun 2020 Contributor: R Ciufo Input files: ase-preconlbfgs.tgz |
2686 | 1194 | 6242 | 0 |
|
eon-qm
Date: 24 Jun 2013 Contributor: Sam Chill Code: eon-r2025.tgz Input files: eon-qm.tgz |
3523 | 667 | 9929 | 23 |
|
eon-sd
Comments:
This steepest descent algoirthm calculates the step size by assuming a constant curvature
of the potential energy:
$$ x_{k+1} = x_k - \alpha g_k $$
where $x_k$ is the current position, $g_k$ is the current gradient and $\alpha = 0.001$.
|
4901 | 1355 | 9982 | 96 |
| Show/Hide Additional Entries... | ||||
This benchmark tests the performance of optimizers starting from 100 FCC bulk Morse structures that have been slightly perturbed from their equilibrium lattice positions. A tar file containing the structures is here: morse-bulk.tgz.
$$ U(r) = D_e ( 1 - e^{-a(r-r_e)})^2 $$where $D_e=0.7102$ eV, $r_e=2.8970$ Ang, and $a=1.6047$ Ang$^{-1}$.
The norm of the force must be reduced to at least 1e-3 eV/Ang
| Entry | <N> | min N | max N |
|---|---|---|---|
|
tsase-sdlbfgs1
Date: 26 Jun 2020 Contributor: R Ciufo Input files: tsase-sdlbfgs.tgz |
19 | 11 | 25 |
|
ase-preconLBFGS1
Date: 17 Jun 2020 Contributor: R Ciufo Input files: ase-preconLBFGS.tgz |
34 | 17 | 47 |
|
optim
Comments:
The L-BFGS memory length was set to 100 steps and the maximum move distance
was 2.0 distance units. Steps that increase energy are never accepted. This
is enforced by ensuring the step direction points downhill and, if necesary,
reducing the step size.
|
46 | 21 | 80 |
|
pele-lbfgs
Date: 06 Aug 2014 Contributor: Code: pele-a68ec5.tgz Input files: pele-lbfgs.tgz |
51 | 24 | 84 |
|
eon-lbfgs1
Comments:
L-BFGS with an initial diagonal inverse hessian equal to 0.04 distance squared
per energy. The memory length was set to 100 steps and the maximum move
distance was 0.2 distance units. The LBFGS history was reset when the angle
between the descent direction and the force became greater than 90º or a
step greater than the max move was taken.
|
52 | 35 | 81 |
|
ase-lbfgs1
Date: 26 Aug 2013 Contributor: Sam Chill Input files: ase-lbfgs.tgz |
54 | 35 | 91 |
|
eon-sd-twopoint1
Comments:
This steepest descent algoirthm uses the Barzilai and Borwein method for
determining the step size. The next position is determinied by
$$ x_{k+1} = x_k - \mathbf{S}_k g_k $$
where the step size $\mathbf{S}_k$ is
$$ S_k = \alpha_k \mathbf{I} $$
where $\mathbf{I}$ is the identity matrix and $\alpha_k$ is given by
$$ \alpha_k = \frac{\Delta x \cdot \Delta x}{\Delta x \cdot \Delta g} $$
with $\Delta x = x_k - x_{k-1}$ and $\Delta g = g_k - g_{k-1}$. For this
problem, $\alpha_0$ was set to 0.04.
|
64 | 28 | 138 |
|
eon-cg1
Date: 28 May 2014 Contributor: Sam Chill Input files: eon-cg.tgz |
106 | 67 | 183 |
|
ase-fire1
Date: 23 Aug 2013 Contributor: Sam Chill Input files: ase-fire.tgz |
147 | 102 | 216 |
|
eon-fire1
Comments:
L-BFGS with an initial diagonal inverse hessian equal to 0.01 distance squared
per energy. At each step after the initial, the initial inverse hessian, which
determines the scale of the problem, is updated according to:
$$ H_0 = \frac{\Delta x \cdot \Delta x}{\Delta x \cdot \Delta g} $$
with $\Delta x = x_k - x_{k-1}$ and $\Delta g = g_k - g_{k-1}$.
The memory length was set to 100 steps and the maximum move
distance was 0.2 distance units. The LBFGS history was reset when the angle
between the descent direction and the force became greater than 90º or a
step greater than the max move was taken.
|
156 | 107 | 212 |
|
eon-sd1
Comments:
This steepest descent algoirthm calculates the step size by assuming a constant curvature
of the potential energy:
$$ x_{k+1} = x_k - \alpha g_k $$
where $x_k$ is the current position, $g_k$ is the current gradient and $\alpha = 0.001$.
|
196 | 95 | 360 |