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
tenaya Intel Core i7-6700K 16 GB Xubuntu 18.04 2018/05/11 9bbe622e
hebbe Intel Xeon E5-2650 v3 128 GB CentOS release 6.9 2018/05/10 9bbe622e

Second-order FCs for vacancy in Ta

Task tenaya hebbe
ClusterSpace
  building ClusterSpace 40.989 62.501
    categorizing clusters 35.271 52.964
    finding eigentensors 0.635 1.075
    constructing constraint matrices 0.297 0.476
    constructing constraint vectors 2.734 4.684
    others 2.052 3.302
ForceConstantModel
  building ForceConstantModel 16.080 20.263
Compute FitMatrix
  computing fit matrix 27.928 46.194

Sixth-order model for BCC Ti

Task tenaya hebbe
ClusterSpace
  building ClusterSpace 23.680 34.117
    categorizing clusters 0.166 0.263
    finding eigentensors 3.418 5.570
    constructing constraint matrices 0.867 1.429
    constructing constraint vectors 0.788 1.324
    others 18.441 25.531
ForceConstantModel
  building ForceConstantModel 18.740 25.619
Compute FitMatrix
  computing fit matrix 8.874 14.560

Second-order model for a clathrate

Task tenaya hebbe
ClusterSpace
  building ClusterSpace 10.291 17.211
    categorizing clusters 0.093 0.125
    finding eigentensors 0.028 0.044
    constructing constraint matrices 0.234 0.372
    constructing constraint vectors 9.741 16.398
    others 0.195 0.272
ForceConstantModel
  building ForceConstantModel 1.231 1.257
Compute FitMatrix
  computing fit matrix 42.386 70.177