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Revision 41 as of 2019-09-14 06:02:49
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Editor: bsuo
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Revision 44 as of 2019-09-14 09:06:12
Size: 1117
Editor: bsuo
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  BDF VERSION:
  commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0
  Author: Bingbing Suo < bsuo@nwu.edu.cn > Date: Sat Sep 14 11:15:03 2019 +0800
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BDF VERSION:
commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0
Author: Bingbing Suo <bsuo@nwu.edu.cn>
Date: Sat Sep 14 11:15:03 2019 +0800

||<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 ||
||<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 ||
Line 32: Line 27:
||Node01 ||8 ||226.9 ||66.9 ||10.0 ||10.0 || ifort 17.0.5, -O2 || gcc 4.8.5, -O2 ||  6c91f6de3683c8061a9d32a7c638e83a7fb727e0 Date: Sat Sep 14 11:15:03 2019 +0800|| ||Node01 ||8 ||226.9 ||53.8 ||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

  • BDF VERSION: commit 6c91f6de3683c8061a9d32a7c638e83a7fb727e0

    Author: Bingbing Suo < bsuo@nwu.edu.cn > Date: Sat Sep 14 11:15:03 2019 +0800

Platform

NCores

DNA-1 .

Taxol

Fortran

C

SCF Ene.

SCF Grad.

SCF Ene.

SCF Grad.

Node01

8

226.9

53.8

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)