Benchmarks

Timings are provided in seconds and were obtained using the scripts and data in the benchmarks directory on the following machines:

Machine CPU RAM Operating system Date/Version
goya Intel Core i5-4670K   Xubuntu 17.04  
tenaya Intel Core i7-6700K 16 GB Xubuntu 17.10  
hebbe Intel Xeon E5-2650 v3 128 GB CentOS release 6.9  
Tioga Intel Core i7-950 16 GB Xubuntu  

Second-order FCs for vacancy in Ta

Task goya tioga tenaya hebbe
ClusterSpace
  building ClusterSpace     655.726  
    finding neighbors     0.463  
    categorizing clusters     395.900  
    finding eigentensors     0.761  
    constructing constraint matrices     149.548  
    constructing constraint vectors     105.285  
    others     3.769  
ForceConstantModel
  building ForceConstantModel     45.270  
Compute FitMatrix
  computing fit matrix     44.459  

Sixth-order model for BCC Ti

Task goya tioga tenaya hebbe
ClusterSpace
  building ClusterSpace     15.569  
    finding neighbors     0.006  
    categorizing clusters     0.664  
    finding eigentensors     5.981  
    constructing constraint matrices     4.128  
    constructing constraint vectors     4.531  
    others     0.259  
ForceConstantModel
  building ForceConstantModel     9.749  
Compute FitMatrix
  computing fit matrix     8.523  

Second-order model for a clathrate

Task goya tioga tenaya hebbe
ClusterSpace
  building ClusterSpace     2385.517  
    finding neighbors     0.067  
    categorizing clusters     0.522  
    finding eigentensors     0.134  
    constructing constraint matrices     1140.439  
    constructing constraint vectors     1244.088  
    others     0.267  
ForceConstantModel
  building ForceConstantModel     1.915  
Compute FitMatrix
  computing fit matrix     68.555