Benchmarks and timings¶
This page provides an overview of the time and memory requirements of running ADC calculations based on a few benchmark cases.
The results have been generated with our automated benchmarking suite adcc-bench, which is based on airspeed-velocity. The benchmarks of adcc-bench are run periodically on the master branch of adcc in order to track performance of adcc across releases.
This summary only shows a few key results, which have been generated using commit f7665c10 from the adcc repository. The full results in interactive form is accessible on https://adc-connect.github.io/adcc-bench.
Cluster benchmarks on Intel(R) Xeon(R) E5-2643¶
These benchmarks have been run on a node with two Intel(R) Xeon(R) E5-2643 CPUs @ 3.30GHz.
Noradrenaline¶
- Basis set: 6-311++G** (341 functions)
- Reference: RHF
- Convergence tolerance: 1e-06
- Number of states: 5 (energies and oscillator strength)
- Threads: 16
| method | time (s) | peak memory (MiB) |
|---|---|---|
| adc1 | 140 | 46439 |
| adc2 | 7072 | 267092 |
Cluster benchmarks on Intel(R) Xeon(R) E5-2690¶
These benchmarks have been run on a node with two Intel(R) Xeon(R) E5-2690 CPUs @ 2.90GHz.
p-Nitroaniline¶
- Basis set: cc-pVDZ (170 functions)
- Reference: RHF
- Convergence tolerance: 1e-06
- Number of states: 7 (energies and oscillator strength)
- Threads: 16
| method | time (s) | peak memory (MiB) |
|---|---|---|
| adc1 | 18 | 5037 |
| adc2 | 560 | 35483 |
Phosphine core excited states¶
- Basis set: 6-311++G** (51 functions)
- Reference: RHF
- Convergence tolerance: 1e-06
- Number of states: 10 (energies and oscillator strength)
- Threads: 4
| method | time (s) | peak memory (MiB) |
|---|---|---|
| cvs_adc1 | 1 | 151 |
| cvs_adc2 | 14 | 233 |
| cvs_adc2x | 23 | 313 |
| cvs_adc3 | 39 | 337 |
Methylammonium radical¶
- Basis set: cc-pVTZ (116 functions)
- Reference: UHF
- Convergence tolerance: 1e-06
- Number of states: 10 (energies and oscillator strength)
- Threads: 4
| method | time (s) | peak memory (MiB) |
|---|---|---|
| adc1 | 7 | 1438 |
| adc2 | 118 | 8741 |
| adc2x | 444 | 8268 |
| adc3 | 482 | 9602 |
Water¶
- Basis set: cc-pVQZ (115 functions)
- Reference: RHF
- Convergence tolerance: 1e-06
- Number of states: 10 (energies and oscillator strength)
- Threads: 8
| method | time (s) | peak memory (MiB) |
|---|---|---|
| adc2 | 27 | 3161 |
| adc2x | 99 | 3315 |
| adc3 | 115 | 4793 |