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Revision 50 as of 2019-09-14 10:55:03

location: bdfbenchmark

= BDF Benchmark=

Contents

  1. Molecules and basis sets used in benchmarks
  2. Benchmark platforms
  3. SCF energy and gradient : ERI and Schwarz prescreeening

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

Node01

AMD-Radoen VII

NWU

BSuo

Cent OS 7.6

i9-9900K/64G

8

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

10.0

10.0

ifort 17.0.5, -O2

gcc 4.8.5, -O2

985098074af19ec 2019/09/14