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##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
= BDF Benchmark= <<TableOfContents(4)>>
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BDF Benchmark. These data are used to evalulate BDF and also benchmark CPU and compilers. 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 ==
||<style="text-align:center" |2>Platform ||<style="text-align:center" |2>NCores ||||<style="text-align:center">DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center" |2>Compiler and flags ||<style="text-align:center" |2>BDF Version ||
||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 |||| ||

= 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

    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

Compiler and flags

BDF Version

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

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