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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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  • 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

DFT calculation time with and without BrianQC

Speedup of a DFT energy evaluation with BrianQC module

Speedup of DFT calculation on different GPUs

  • The speedup caused by the BrianQC GPU integrator with respect to the molecule size.

​

​

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

​

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

​

  • x axis: number of basis functions in the randomly generated hydrocarbons

Wall time of a Hartree-Fock energy evaluation in hours

Hartree-Fock calculation time on different GPUs

  • 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

​

Speedup of a Hartree-Fock energy evaluation with BrianQC module

Speedup of Hartree-Fock calculation on different GPUs

  • 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

​

Speedup of a DFT energy evaluation with BrianQC module

DFT speedup in Psi4 when using BrianQC

  • Psi4 1.4 with BrianQC GPU module 1.2.1

​

  • 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

Comparing different hardware setups

Speedup of BrianQC compared to different number of CPU cores

  • 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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