Lowest Eigenvector Benchmarks

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 searches as nfailed

Lennard-Jones 38 Clusters

This benchmark tests the performance of methods for computing the lowest eigenvalues and eigenvectors (minimum modes) for Lennard Jones 38 clusters. A tar file containing the structures at which the minimum mode should be computed is here: coords.tar.gz. This folder also contains the exact lowest eigenvectors and the initial guess for the mode.

These structures are all in the vicinity of a saddle point and all have a negative lowest eigenvalue. The termination condition is that the magnitude of the dot product of the estimated mode with the exact mode should be greater than 0.99 (both vectors should be normalized).

Entry <N> min N max N Failed
optim-first-order

Comments: This uses Rayleigh-Ritz minimization to find the lowest eigenvalue and eigenvector. The Rayleigh-Ritz minimization uses the first order (front finite differences) expansion.
Date: 06 Aug 2014 Contributor: Jacob Stevenson and Cheng Shang Code: wales-27058.tar.bz2 Input files: optim-first-order.tgz

25 13 58 0
tsase-lanczos1

Date: 18 Jun 2014 Contributor: Penghao Xiao Input files: tsase-lanczos.tgz

25 13 54 0
pele-first-order

Comments: This benchmark uses Rayleigh-Ritz minimization to find the lowest eigenvalue and eigenvector. The eigenvalue and derivatives are computed using the first order (forward finite differences) expansion.
Date: 06 Aug 2014 Contributor: Jacob Stevenson Code: pele-a68ec5.tgz Input files: pele-first-order.tgz

25 12 61 0
tsase-dimer-bfgs1

Date: 18 Jun 2014 Contributor: Penghao Xiao Input files: tsase-dimer-bfgs.tgz

27 13 65 0
eon-dimer-lbfgs1

Date: 17 Jun 2014 Contributor: Sam Chill Input files: eon-dimer-lbfgs.tgz

28 14 70 0
eon-lanczos1

Date: 21 Aug 2013 Contributor: Sam Chill Input files: eon-lanczos.tgz

28 13 73 0
tsase-dimer-cg1

Date: 18 Jun 2014 Contributor: Penghao Xiao Input files: tsase-dimer-cg.tgz

29 13 86 0
eon-dimer-cg1

Date: 17 Jun 2014 Contributor: Sam Chill Input files: eon-dimer-cg.tgz

30 14 93 0
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