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#format wiki

=BDF Benchmark=

These data are used to assess BDF and also benchmark CPU and compilers.

Molecules and basis sets used in benchmarks

Molecule

Basis sets

Natoms

NBFs

DNA-1

cc-pVDZ

62

625

Benchmark platforms

No.

Hostname

Location

Name

OS

CPU/MEM

NCOREs

Mathlib

Node01

AMD-Radoen VII

NWU

BSuo

Cent OS 7.6

i9-9900K 3.6G/64G

8

MKL

Node02

Bsuo-Mac

NWU

BSuo

MacOS 10.14.4

i7-8559U 2.7G/16G

4

Netlib

SCF energy and gradient : ERI and Schwarz prescreeening

Platform

NCores

DNA-1 .

Taxol

Fortran

C

BDF Version

SCF Ene.

SCF Grad.

SCF Ene.

SCF Grad.

Node01

8

212.9

59.3

NA

NA

ifort 17.0.5, -O2

gcc 4.8.5, -O2

985098074af19ec 2019/09/14

Node01

4

333.9

87.9

NA

NA

ifort 17.0.5, -O2

gcc 4.8.5, -O2

985098074af19ec 2019/09/14

Node02

4

977.7

276.8

NA

NA

gfortran 7.4.0, -Ofast

gcc 7.4.0, -Ofast

985098074af19ec 2019/09/14

bdfbenchmark (last edited 2024-04-29 08:00:00 by bsuo)