Benchmarks

TURBOMOLE pioneered the development of quantum chemistry methods to accurately model real life applications with acceptable computational cost.

A parallel MPI version of the most important modules was implemented in the mid-90s on an IBM RS6000 cluster. The extremely efficient serial code was parallelized to gain a reasonable speedup on a limited number of CPUs, and was extended to run on a massively parallel system later on.

A simple-to-use new parallelization for SMP and multi-core systems has been developed in recent years, which enables low run times on typical and cheap standard PCs as well as on high-performance NUMA systems with hundreds of CPUs. 

Below is a list of some typical runs on a modern PC running a standard Linux distribution which covers some of the most frequently used tasks.

 

Benchmark timings for Intel Core i5-4670 @ 3.4GHz under Linux 
using one core

 

Benchmark CPU timings
(Time, sec)
Wall clock timings
(Time, sec)
Number of atoms Number of CAO basis functions Method / Property Details / Comment
Aspirine
Aspirine
19.2 19.3 21 211 / def-SV(P) Energy, Hartree-Fock no symmetry, single-point energy Hartree-Fock calculation, 13 SCF iterations

Cp2Mo2As6
Cp2Mo2As6

197 197 28 432 / def-SV(P) Energy, Hartree-Fock C2v symmetry, single-point energy Hartree-Fock calculation, 19 SCF iterations
Camphor
Camphor
3120 3130 27 1005 / aug-cc-pVTZ Energy, Hartree-Fock no symmetry, single-point energy Hartree-Fock calculation, 3 SCF iterations
C28H15
C28H15
13.5 14.0 43 450 / def-SV(P) Energy, RI-DFT C2v symmetry, unrestricted single-point energy RI-DFT (BP86) , 19 SCF iterations

Cd10Me
Cd10Me

17.6 17.7 126 1400 / def-SV(P) Energy, RI-DFT T symmetry, single-point energy RI-DFT (BP86) , 15 SCF iterations
Cd20Se31
Cd20Se31
13.3 13.4 51 1605 / def-SV(P) Energy, RI-DFT Td symmetry, single-point energy RI-DFT (BP86) , 18 SCF iterations
CoPH36As12
CoPH36As12
11.2 11.3 42 780 / SVP Energy, RI-DFT D3d symmetry, single-point energy RI-DFT (BP86) , 29 SCF iterations
ZnO Cluster



359 360 207 1858 / SVP Energy, RI-DFT no symmetry, single-point energy RI-DFT (PBE), 27470 point charges, larger DFT grid size (m4) , 3 SCF iterations
CoPH36As12
CoPH36As12
3.3 3.4 42 780 / SVP Gradient, RI-DFT D3d symmetry, gradient RI-DFT (BP86)
Dodeca-Helicene
Dodeca-Helicene
129 130 78 806 / def-SV(P) Ex. State, TD-DFT (RPA) C2 symmetry, UV/Vis one singlet excitation TDDFT (BP86)
Zn-porphyrin
Zn-porphyrin
98 98 37 588 / TZVP Gradient, TD-DFT (RPA) no symmetry, TDDFT gradient of a triplet state (BP86)
Ferrocene, vibrations
Ferrocene, vibrations
176 177 21 472 / def2-TZVP vib. frequencies, DFT D5h symmetry, vibrational frequencies/IR (DFT, BP86)
C35H36, vibration
C35H36, vibration
1336 1341 71 597 / def-SV(P) vib. frequencies, DFT Td symmetry, vibrational frequencies/IR (DFT, BP86)
Fullerene C60, MP2 energy
Fullerene C60, MP2 energy
192 196 60 2100 / cc-pVTZ Energy, RI-MP2 D2h symmetry, (RI-) MP2 energy
Calicheamicin, MP2 energy
Calicheamicin, MP2 energy
241 242 39 1069 / cc-pVTZ Energy, RI-MP2 no symmetry, (RI-) MP2 energy
Chlorophyll-a, MP2 energy
Chlorophyll-a, MP2 energy
904 926 91 969 / cc-pVDZ Energy, RI-MP2 no symmetry, (RI-) MP2 energy
DMABN, CC2 excited state
DMABN, CC2 excited state
125 129 21 855 / aug-cc-pVTZ Ex. State, RI-CC2 C2v symmetry, CC2 excitation energy
(H2O)40, MP2 energy
(H2O)40, MP2 energy

819 832 120 760 / 6-31G* Energy, RI-MP2 no symmetry, (RI-) MP2 energy
Cd10Me, geometry opt
Cd10Me, geometry opt
- 549 126 1400 / SVP+SV(P) Opt, RI-DFT T symmetry, SVP for Cd and Se and SV(P) for P,C,H , geometry opt RI-DFT (BP86), 25 cycles
Pd-Complex
Pd-Complex

- 603 60 736 / TZVP Opt, RI-DFT no symmetry, geometry opt RI-DFT (BP86), larger DFT grid (m4), 8 cycles