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= BDF Benchmark  =
<<TableOfContents(4)>>
These data are used to assess BDF and also benchmark CPU and compilers.
= BDF Benchmark =
<<TableOfContents(4)>> These data are used to assess BDF and also benchmark CPU and compilers.
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||Node03 ||gpu-amd   ||NWU ||Bsuo || CenOS 6.6 ||i7-4790K 3.6G/32G || 4 || MKL ||
||Node04 ||gpu02        ||NWU ||Bsuo || CentOS 7.6 || E5-2680v4 2.4GH/128G || 28 || MKL ||
||Node03 ||gpu-amd ||NWU ||Bsuo ||CenOS 6.6 ||i7-4790K 3.6G/32G ||4 ||MKL ||
||Node04 ||gpu02 ||NWU ||Bsuo ||CentOS 7.6 ||E5-2680v4 2.4GH/128G ||28 ||MKL ||
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||Node03 ||4 ||539.2 ||144.7 ||NA ||NA || ifort 13.0.1, -O2 ||gcc 6.1.0, -O2 ||             9b9a2996570b20e 2019/09/15 ||
||Node04 ||8 || 321.3 || 91.2 ||NA ||NA || ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 || 9b9a2996570b20e 2019/09/15 ||
||Node03 ||4 ||539.2 ||144.7 ||NA ||NA ||ifort 13.0.1, -O2 ||gcc 6.1.0, -O2 ||9b9a2996570b20e 2019/09/15 ||
||Node04 ||8 ||321.3 ||91.2 ||NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 ||
||Node04 ||4 ||568.2 ||167.1 ||NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 ||
||Node04 ||28 ||99.6 ||27.9 || NA ||NA ||ifort 15.0.1, -O2 ||gcc 4.8.5, -O2 ||9b9a2996570b20e 2019/09/15 ||

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

62

625

test editing

Benchmark platforms

No.

Hostname

Location

Name

OS

CPU/MEM

NCOREs

Mathlib

Node01

AMD-Radoen VII

NWU

BSuo

Cent OS 7.6

i9-9900K 3.6G/64G

8

MKL

Node02

Bsuo-Mac

NWU

BSuo

MacOS 10.14.4

i7-8559U 2.7G/16G

4

Netlib

Node03

gpu-amd

NWU

Bsuo

CenOS 6.6

i7-4790K 3.6G/32G

4

MKL

Node04

gpu02

NWU

Bsuo

CentOS 7.6

E5-2680v4 2.4GH/128G

28

MKL

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

NA

NA

ifort 17.0.5, -O2

gcc 4.8.5, -O2

985098074af19ec 2019/09/14

Node01

4

333.9

87.9

NA

NA

ifort 17.0.5, -O2

gcc 4.8.5, -O2

985098074af19ec 2019/09/14

Node02

4

977.7

276.8

NA

NA

gfortran 7.4.0, -Ofast

gcc 7.4.0, -Ofast

985098074af19ec 2019/09/14

Node03

4

539.2

144.7

NA

NA

ifort 13.0.1, -O2

gcc 6.1.0, -O2

9b9a2996570b20e 2019/09/15

Node04

8

321.3

91.2

NA

NA

ifort 15.0.1, -O2

gcc 4.8.5, -O2

9b9a2996570b20e 2019/09/15

Node04

4

568.2

167.1

NA

NA

ifort 15.0.1, -O2

gcc 4.8.5, -O2

9b9a2996570b20e 2019/09/15

Node04

28

99.6

27.9

NA

NA

ifort 15.0.1, -O2

gcc 4.8.5, -O2

9b9a2996570b20e 2019/09/15

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