welcome: please sign in

Upload page content

You can upload content for the page named below. If you change the page name, you can also upload content for another page. If the page name is empty, we derive the page name from the file name.

File to load page content from
Page name
Comment
What is the Admin password?

Revision 43 as of 2019-09-14 06:03:51

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

120

2100

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

SCF Ene.

SCF Grad.

SCF Ene.

SCF Grad.

Node01

8

226.9

66.9

10.0

10.0

ifort 17.0.5, -O2

gcc 4.8.5, -O2