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Deletions are marked like this. Additions are marked like this.
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||Molecule ||Basis sets ||Natoms ||NBFs ||
||DNA-1 ||cc-pVDZ ||62 ||625 ||		 ||Molecule ||Level of theory ||Natoms ||NBFs ||
||DNA-1 ||HF/cc-pVDZ ||62 ||625 ||
||Bacteriochlorophyll a ||GB3LYP/def2-SV(P) ||140 ||1076 ||
||Bacteriochlorophyll a dimer ||GB3LYP/def2-SV(P) ||280 ||2152 ||
||Bacteriochlorophyll a trimer ||GB3LYP/def2-SV(P) ||420 ||3228 ||
Line 19: Line 22:
||Node05 ||Bsuo-NCU ||NWU ||Bsuo ||Unbuntu 18.04.2 ||i7-8809G 3.1GH/32G ||4 ||MKL ||
||Node06 ||Ryzen7 ||COSCAR/CNIC ||YJMa ||Unbuntu 18.04.3 ||Ryzen7-3700X 3.6G/64G ||8 ||MKL ||		 ||Node05 ||Bsuo-NCU ||NWU ||Bsuo ||Ubuntu 18.04.2 ||i7-8809G 3.1GH/32G ||4 ||MKL ||
||Node06 ||Ryzen7 ||COSCAR/CNIC ||YJMa ||Ubuntu 18.04.3 ||Ryzen7-3700X 3.6G/64G ||8 ||MKL ||
||Node07 ||Actinium2 ||PKU ||wzk ||Debian 3.2.60 ||E5-2660v3 2.6G/256G ||20 ||MKL ||
||Node08 ||3950X-RadeonVII ||NWU ||Bsuo ||Centos 7.7 ||Ryzen9-3950X 3.5G/128G ||16 ||MKL ||
||Node09 ||3970X-2080Ti ||NWU ||Bsuo ||Centos 7.7 ||Ryzen TR-3970X 3.7G/128G ||32 ||MKL ||
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== SCF energy and gradient : ERI and Schwartz prescreeening == == SCF energy and gradient : ERI and Schwartz prescreening ==
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||Node01 ||8 ||213.1 ||45.0 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||2d56ebf41bbbd73 2019/09/20 ||
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||Node01 ||4 ||336.5 ||65.8 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.5, -O2 ||2d56ebf41bbbd73 2019/09/20 ||
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||Node05 ||4 ||443.7 ||87.2 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 7.4.0, -O2 ||2d56ebf41bbbd73 2019/09/20 ||
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||Node06 ||8 ||238.9 ||65.7 ||NA ||NA ||gfortran 7.4.0, -O2 ||gcc 7.4.0, -O2 ||8ff772715c86625c 2019/09/19 ||
||Node08 ||8 ||190.2 ||35.3 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 ||
||Node08 ||16 ||106.2 ||19.5 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 ||
||Node09 ||8 ||188.3 ||35.3 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 ||
||Node09 ||32 ||53.5 ||9.6 ||NA ||NA ||ifort 17.0.5, -O2 ||gcc 4.8.0, -O2 ||2d56ebf41bbbd73 2019/09/20 ||
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Computational time from the third party program. Test results of bacteriochlorophyll and its oligomers: DFT calcualtion. GB3lyp.

Bcl-1: SCF Niter=20, ESCF=-3008.7079347095
||<style="text-align:center" |2>Platform ||<style="text-align:center" |2>NCores ||||<style="text-align:center">monomer ||||<style="text-align:center">dimer ||||<style="text-align:center">trimer ||<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. ||SCF Ene. ||SCF Grad. ||
||Node07 ||20 ||741.0 ||151.4 ||4380.3 ||872.6 ||12214.0 ||1640.6 ||ifort 15.0.0, -O2 ||icpc 15.0.0, -O2 ||f53d2661688d444 2019/09/15 ||
||Node01 ||8 ||974.5 ||222.3 ||NA ||NA ||NA ||NA ||ifort 17.0.5, -O2 ||icpc 17.0.5, -O2 ||fe2a8ebbb59dcb67 2019/09/17 ||
||Node01 ||8 ||974.5 ||194.3 ||5691.1 ||915.2 ||13997.6 ||2190.7 ||ifort 17.0.5, -O2 ||icpc 17.0.5, -O2 ||2d56ebf41bbbd737 2019/09/20 ||




Computational time from the third party programs.
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||Node05 ||4 ||453.1 ||122.6 ||NA ||NA ||NA ||NA ||Package1/MPI ||
||Node01 ||8 ||315.1 ||91.1/47.8 ||NA ||NA ||NA ||NA ||Package1/MPI ||		 ||Node01 ||8 ||315.1 ||91.1/49.7 ||NA ||NA ||NA ||NA ||Package1/MPI ||
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||Node05 ||4 ||453.1 ||122.6/118.9 ||NA ||NA ||NA ||NA ||Package1/MPI ||
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||Node05 ||4 ||443.2 ||87.2 ||NA ||NA ||NA ||NA ||BDF/OpenMP ||
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BDF Benchmark

Contents

  1. BDF Benchmark
    1. Molecules and basis sets used in benchmarks
    2. Benchmark platforms
    3. SCF energy and gradient : ERI and Schwartz prescreening

These data are used to assess BDF and also benchmark CPU and compilers.

Molecules and basis sets used in benchmarks

Molecule

Level of theory

Natoms

NBFs

DNA-1

HF/cc-pVDZ

62

625

Bacteriochlorophyll a

GB3LYP/def2-SV(P)

140

1076

Bacteriochlorophyll a dimer

GB3LYP/def2-SV(P)

280

2152

Bacteriochlorophyll a trimer

GB3LYP/def2-SV(P)

420

3228

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

Node05

Bsuo-NCU

NWU

Bsuo

Ubuntu 18.04.2

i7-8809G 3.1GH/32G

4

MKL

Node06

Ryzen7

COSCAR/CNIC

YJMa

Ubuntu 18.04.3

Ryzen7-3700X 3.6G/64G

8

MKL

Node07

Actinium2

PKU

wzk

Debian 3.2.60

E5-2660v3 2.6G/256G

20

MKL

Node08

3950X-RadeonVII

NWU

Bsuo

Centos 7.7

Ryzen9-3950X 3.5G/128G

16

MKL

Node09

3970X-2080Ti

NWU

Bsuo

Centos 7.7

Ryzen TR-3970X 3.7G/128G

32

MKL

SCF energy and gradient : ERI and Schwartz prescreening

All times in the following tables are the wall time in seconds.

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

8

213.1

45.0

NA

NA

ifort 17.0.5, -O2

gcc 4.8.5, -O2

2d56ebf41bbbd73 2019/09/20

Node01

4

333.9

87.9

NA

NA

ifort 17.0.5, -O2

gcc 4.8.5, -O2

985098074af19ec 2019/09/14

Node01

4

336.5

65.8

NA

NA

ifort 17.0.5, -O2

gcc 4.8.5, -O2

2d56ebf41bbbd73 2019/09/20

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

Node05

4

438.1

115.1

NA

NA

ifort 17.0.5, -O2

gcc 7.4.0, -O2

9b9a2996570b20e 2019/09/15

Node05

4

443.7

87.2

NA

NA

ifort 17.0.5, -O2

gcc 7.4.0, -O2

2d56ebf41bbbd73 2019/09/20

Node06

4

437.7

120.6

NA

NA

gfortran 7.4.0, -O2

gcc 7.4.0, -O2

9b9a2996570b20e 2019/09/15

Node06

8

238.9

65.7

NA

NA

gfortran 7.4.0, -O2

gcc 7.4.0, -O2

8ff772715c86625c 2019/09/19

Node08

8

190.2

35.3

NA

NA

ifort 17.0.5, -O2

gcc 4.8.0, -O2

2d56ebf41bbbd73 2019/09/20

Node08

16

106.2

19.5

NA

NA

ifort 17.0.5, -O2

gcc 4.8.0, -O2

2d56ebf41bbbd73 2019/09/20

Node09

8

188.3

35.3

NA

NA

ifort 17.0.5, -O2

gcc 4.8.0, -O2

2d56ebf41bbbd73 2019/09/20

Node09

32

53.5

9.6

NA

NA

ifort 17.0.5, -O2

gcc 4.8.0, -O2

2d56ebf41bbbd73 2019/09/20

Test results of bacteriochlorophyll and its oligomers: DFT calcualtion. GB3lyp.

Bcl-1: SCF Niter=20, ESCF=-3008.7079347095

Platform

NCores

monomer

dimer

trimer

Fortran

C

BDF Version

SCF Ene.

SCF Grad.

SCF Ene.

SCF Grad.

SCF Ene.

SCF Grad.

Node07

20

741.0

151.4

4380.3

872.6

12214.0

1640.6

ifort 15.0.0, -O2

icpc 15.0.0, -O2

f53d2661688d444 2019/09/15

Node01

8

974.5

222.3

NA

NA

NA

NA

ifort 17.0.5, -O2

icpc 17.0.5, -O2

fe2a8ebbb59dcb67 2019/09/17

Node01

8

974.5

194.3

5691.1

915.2

13997.6

2190.7

ifort 17.0.5, -O2

icpc 17.0.5, -O2

2d56ebf41bbbd737 2019/09/20

Computational time from the third party programs.

Platform

NCores

DNA-1 .

Taxol

Fortran

C

Program

SCF Ene.

SCF Grad.

SCF Ene.

SCF Grad.

Node01

8

315.1

91.1/49.7

NA

NA

NA

NA

Package1/MPI

Node01

4

333.4

93.4/90.1

NA

NA

NA

NA

Package1/MPI

Node05

4

453.1

122.6/118.9

NA

NA

NA

NA

Package1/MPI

Node05

4

242.7

65.4

NA

NA

NA

NA

Package2/SHMM

Node05

4

443.2

87.2

NA

NA

NA

NA

BDF/OpenMP

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