## 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

### 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.

### 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.

### 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.

### 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.