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.

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• The measurement systems are all branching hydrocarbons generated randomly for the measurement.

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• Input geometry optimization was carried out with OpenBabel using the MMFF94 force field.

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• cc-pvdz basis up to 10 000 basis functions, B3LYP, SG-1 grid

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• 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.

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• The measurement systems are all branching hydrocarbons generated randomly for the measurement.

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• Input geometry optimization was carried out with OpenBabel using the MMFF94 force field.

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• cc-pvdz basis up to 10 000 basis functions, B3LYP, SG-1 grid

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• 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

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• TeraChem v1.93P on 1 GTX 1080 Ti GPU

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• TeraChem results are from PetaChem website

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• x axis: wall time of a Hartree-Fock level energy evaluation in 6-31G* basis set

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• Download inputs, or logs

Comparing different hardware setups

• Q-Chem 5.1.2 with BrianQC GPU module 0.8.0 on 1 GTX 1080 Ti GPU

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• Q-Chem 5.1.2 on 16 Cores of Intel Xeon E5-2620 v4

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• Q-Chem 5.1.2 on 8 Cores of Intel Xeon E5-2620 v4

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• x axis: wall time of a Hartree-Fock level energy evaluation in cc-pVTZ basis set

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• Download logs for taxol, fullerrene, valinomycin, or olestra