Wall time of a DFT energy evaluation in hours
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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
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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
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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
Speedup of a DFT energy evaluation with BrianQC module
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Psi4 1.4 with BrianQC GPU module 1.2.1
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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
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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