Wall time of a DFT energy evaluation in hours

-
Runtime of the Q-Chem software with its own CPU integrator compared it to the BrianQC 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 using the MMFF94 force field.
-
cc-pvdz basis up to 10 000 basis functions
-
x axis: number of basis functions in the randomly generated hydrocarbons
Speedup of a DFT energy evaluation with BrianQC module

-
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 using the MMFF94 force field.
-
cc-pvdz basis up to 10 000 basis functions
-
x axis: number of basis functions in the randomly generated hydrocarbons
Wall time of a Hartree-Fock energy evaluation in hours

-
Runtime of the Q-Chem software with its own CPU integrator compared to the BrianQC 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 using the MMFF94 force field.
-
cc-pvdz basis up to 10 000 basis functions
-
x axis: number of basis functions in the randomly generated hydrocarbons
-
Download logs
Speedup of a Hartree-Fock energy evaluation with BrianQC module

-
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 using the MMFF94 force field.
-
cc-pvdz basis up to 10 000 basis functions
-
x axis: number of basis functions in the randomly generated hydrocarbons
-
Download logs
Comparison to TeraChem

-
Q-Chem 5.1.2 with BrianQC GPU module 0.8.0 on 1 GTX 1080 Ti GPU
-
TeraChem v1.93P on 1 GTX 1080 Ti GPU
-
TeraChem results are from PetaChem website
-
x axis: wall time of a Hartree-Fock level energy evaluation in 6-31G* basis set
Comparing different hardware setups

-
Q-Chem 5.1.2 with BrianQC GPU module 0.8.0 on 1 GTX 1080 Ti GPU
-
Q-Chem 5.1.2 on 16 Cores of Intel Xeon E5-2620 v4
-
Q-Chem 5.1.2 on 8 Cores of Intel Xeon E5-2620 v4
-
x axis: wall time of a Hartree-Fock level energy evaluation in cc-pVTZ basis set
-
Download logs for taxol, fullerrene, valinomycin, or olestra

-
Q-Chem 5.1.2 on 8 cores of Intel Xeon E5-2620 v4
-
Q-Chem 5.1.2 + BrianQC 0.8.0 on a single Nvidia GTX 1080 Ti GPU
-
basis set contains s, p, d and f orbitals