Benchmark Brian 0.7

Better Faster Stronger


 

BrainQC 0.7 module for Q-Chem measurements

Measurement hardware

  • CPU 8 CORE on Intel(R) Xeon(R) CPU E5-2620 v4 @ 2.10GHz
  • GPUs: NVIDIA Tesla P100, Tesla M60, Tesla K80, GeForce GTX 1080 Ti, GeForce GTX 1070, GeForce GTX 970
 
 
twopager_HF_linear_time.png

time measurement

  • Runtime comparison of the Q-Chem software with its own CPU integrator compared it to the Brian GPU integrator module for multiple system sizes.
  • The measurement systems are all branching hydrocarbons generated randomly for the measurement.
  • Input geometry optimization was carried out with OpenBabel MM FF94 force field.
  • cc-pvdz basis up to 10 000 basis functions

Plot description

  • x-axis: Is the number of basis functions in the random-generated hydrocarbon.
  • y-axis: Is the Hartree Fock single point wall time in hours. 
 
 
twopager_HF_linear_speedup.png

Speedup

  • The speedup caused by the BrianQC GPU integrator with respect to the molecule size.
  • The measurement systems are all branching hydrocarbons generated randomly for the measurement.
  • Input geometry optimization was carried out with OpenBabel MM FF94 force field.
  • cc-pvdz basis up to 10 000 basis functions

Plot description

  • x-axis: Is the number of basis functions in the random-generated hydrocarbon.
  • y-axis: Is the calculated speedup. This ratio was calculated by dividing the runtime of the Q-Chem software with its CPU integrator by the timing data of the GPU integrator.
 
 
twopager_B3LYP_linear_time.png

time measurement

  • Runtime comparison of the Q-Chem software with its own CPU integrator compared it to the Brian GPU integrator module for multiple system sizes.
  • The measurement systems are all branching hydrocarbons generated randomly for the measurement.
  • Input geometry optimization was carried out with OpenBabel MM FF94 force field.
  • cc-pvdz basis up to 10 000 basis functions

Plot description

  • x-axis: Is the number of basis functions in the random-generated hydrocarbon.
  • y-axis: Is the Density Functional Theory single point wall time in hours for B3LYP functional.  
 
 
twopager_B3LYP_linear_speedup.png

Speedup

  • The speedup caused by the BrianQC GPU integrator with respect to the molecule size.
  • The measurement systems are all branching hydrocarbons generated randomly for the measurement.
  • Input geometry optimization was carried out with OpenBabel MM FF94 force field.
  • cc-pvdz basis up to 10 000 basis functions

Plot description

  • x-axis: Is the number of basis functions in the random-generated hydrocarbon.
  • y-axis: Is the calculated speedup. This ratio was calculated by dividing the runtime of the Q-Chem software with its CPU integrator by the timing data of the GPU integrator.