welcome: please sign in
location: Diff for "bdfbenchmark"
Differences between revisions 1 and 49 (spanning 48 versions)
Revision 1 as of 2019-09-14 03:20:56
Size: 119
Editor: bsuo
Comment:
Revision 49 as of 2019-09-14 10:53:34
Size: 1042
Editor: bsuo
Comment:
Deletions are marked like this. Additions are marked like this.
Line 2: Line 2:
##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
= BDF Benchmark= <<TableOfContents(4)>>
Line 3: Line 8:
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>Fortran ||<style="text-align:center" |2>C ||<style="text-align:center" |2> 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 ||

= 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

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

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