Benchmark of PySCF

Performance benchmark

Platforms

  Platform I Platform II Platform III Platform IV
CPU Intel E5-2670 Intel E5-2680v4 Intel E5-2699v4 Intel I7-7800X
Memory 64 GB DDR3 256 GB DDR4 128 GB DDR4 64 GB DDR4
OS Redhat 6.6 Redhat 7.2 Redhat 7.2 Ubuntu 18.04
BLAS MKL 11.0 MKL 2017 MKL 2017 MKL 2018
Compiler Intel 13.0 GCC 4.8.5 GCC 4.8.5 GCC 7.3.0

CCSD

Timing for updaing CCSD amplitudes in one iteration. OMP_NUM_THREADS=28 on Platform II. test script

  Nocc Nvir threads time
H30/DZ 15 135 4 3.34 s
H30/TZ 15 405 12 62.84 s
H30/QZ 15 884 28 620.82 s
H30/5Z 15 1631 28 6887.41 s
H50/QZ 25 1472 28 8354.81 s

FCI

Timing for FCI matrix-vector operation in one iteration. 8 threads - 36 threads on Platform III. test script

FCI solver for singlet

threads (12o, 12e) (14o, 14e) (16o, 16e) (18o, 18e)
8 0.072 s 0.99 s 18.50 s 423.42 s
16 0.079 s 0.75 s 11.75 s 242.62 s
32 0.095 s 0.71 s 8.364 s 155.59 s
36 0.104 s 0.73 s 8.298 s 148.39 s

FCI solver for arbitrary spin symmetry states

threads (12o, 12e) (14o, 14e) (16o, 16e) (18o, 18e)
8 0.072 s 1.61 s 33.84 s 803.63 s
16 0.045 s 0.95 s 20.07 s 470.32 s
32 0.034 s 0.60 s 11.46 s 275.40 s
36 0.036 s 0.57 s 10.97 s 254.40 s

Fock build with Multigrid

Timing for computing effective potential matrix in Fock build. OMP_NUM_THREADS=32 on Platform III. test script

water cluster nao LSDA PBE
32x1x1x1 1280 8.04 s 23.27 s
32x2x1x1 2560 19.74 s 55.74 s
32x2x2x1 5120 74.08 s 252.80 s
32x2x2x2 12800 276.58 s 1201.14 s
64x2x2x2 25600 1278.69 s 4823.12 s

Benzene

OMP_NUM_THREADS=16 on Platform I. test script

Basis 6-31G** cc-pVTZ ANO-Roos-TZ
HF 0.55 s 5.76 s 389.1 s
density fit HF 3.56 s 7.61 s 13.8 s
B3LYP 3.84 s 11.44 s 360.2 s
MP2 0.21 s 4.66 s 115.9 s
CASSCF(6,6) 2.88 s 34.73 s 639.7 s
CCSD 18.24 s 477.0 s 6721 s

C60

OMP_NUM_THREADS=16 on Platform I. test script

Basis 6-31G** cc-pVTZ
HF 1291 s 189 m
SOSCF   77 m
density fit HF 316.7 s 43.3 m

Fe(II)-porphyrin (FeC20H12N4)

OMP_NUM_THREADS=16 on Platform I. test script

Basis cc-pVDZ cc-pVTZ cc-pVQZ
SOSCF 193.4 s 20.1 m 127.1 m
CASSCF(10,10) 1808 s 241 m  
CASSCF(11,8) 763.8 s 150.3 m 1280 m