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Revision 13 as of 2019-09-14 05:21:47
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Revision 14 as of 2019-09-14 05:22:24
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|| No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs ||  
|| Node01  ||AMD-Radoen VII   ||NWU        || BSuo  ||Cent OS 7.6  || i9-9900K/64G || 8              ||
|| No. || Hostname || Location || Name || OS || CPU/MEM || NCOREs ||
||Node01 ||AMD-Radoen VII ||NWU ||BSuo ||Cent OS 7.6 ||i9-9900K/64G ||8 ||
Line 25: Line 24:

|| Platform || DNA-1 .           |||| Taxol |||| Compiler and flags ||
|| Node01  || . SCF ENE ||   SCF Grad ||  SCF ENE || SCF Grad || ifort, -O2, gcc -O2 ||
||Platform |||| DNA-1 . ||||<style="text-align:center">Taxol ||||<style="text-align:center">Compiler and flags ||
||Node01 || SCF ENE ||SCF Grad ||SCF ENE ||SCF Grad ||ifort, -O2, gcc -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

DNA-1 .

Taxol

Compiler and flags

Node01

SCF ENE

SCF Grad

SCF ENE

SCF Grad

ifort, -O2, gcc -O2

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