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 9c7bba83 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

45515

adc2

6612

258251

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

25

4404

adc2

670

35247

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

152

cvs_adc2

13

237

cvs_adc2x

23

324

cvs_adc3

39

335

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

8

1440

adc2

139

8890

adc2x

520

8309

adc3

558

9693

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

26

3158

adc2x

120

3425

adc3

135

4787