Benchmarks

Reference results for version 25.1.0 ("New GPAW"):

number

name

processor

cores

step 1 [s]

step 2 [s]

max rss [GB]

0

C676-pw:kpts.gamma:xc.PBE:parallel.scalapack

AMD EPYC 9474F 48-Core Processor

192

535

244

2.6

1

C676-pw:kpts.gamma:xc.PBE:parallel.scalapack

AMD EPYC 9474F 48-Core Processor

96

609

312

2.8

2

C676-pw:kpts.gamma:xc.PBE:parallel.scalapack

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

4G

353

77

7.9

3

C60-lcao.dzp

Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz

24

18

15

0.3

4

C60-pw.low:kpts.gamma

Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz

24

44

21

0.6

5

C60-pw.low:kpts.gamma

Intel(R) Xeon(R) Gold 5218R CPU @ 2.10GHz

1G

31

12

1.7

6

C60-pw.low:kpts.gamma

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

1G

22

6

1.7

7

C60-pw.high:kpts.gamma

Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz

24

121

58

1.2

8

C60-pw.high:kpts.gamma

Intel(R) Xeon(R) Gold 5218R CPU @ 2.10GHz

1G

84

27

3.7

9

C60-pw.high:kpts.gamma

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

1G

31

9

3.6

10

MoS2_tube-pw.high:kpts.411:xc.PBE:parallel.scalapack

AMD EPYC 9474F 48-Core Processor

192

1149

1042

2.3

11

MoS2_tube-pw.high:kpts.411:xc.PBE:parallel.scalapack

AMD EPYC 9474F 48-Core Processor

96

1804

1644

3.0

12

MoS2_tube-pw.high:kpts.411:xc.PBE:parallel.scalapack

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

4G

601

214

32.4

13

C60-pw.high.float32:kpts.gamma:xc.PBE:eigensolver.RMMDIIS

Intel(R) Xeon(R) Gold 5218R CPU @ 2.10GHz

1G

65

35

3.6

14

C60-pw.high.float32:kpts.gamma:xc.PBE:eigensolver.RMMDIIS

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

1G

49

26

3.5

15

C676-pw.high:kpts.gamma:parallel.scalapack:xc.PBE

AMD EPYC 9474F 48-Core Processor

192

863

423

3.5

16

C676-pw.high:kpts.gamma:parallel.scalapack:xc.PBE

AMD EPYC 9474F 48-Core Processor

96

1148

642

4.6

17

C676-pw.high:kpts.gamma:parallel.scalapack:xc.PBE

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

4G

659

122

19.3

18

C676-pw.low.float32:kpts.gamma:xc.PBE:eigensolver.RMMDIIS

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

1G

1654

439

27.1

19

C676-pw.low.float32:kpts.gamma:xc.PBE:eigensolver.RMMDIIS

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

4G

471

125

7.7

20

magbulk-pw.high:kpts.density6

Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz

24

144

65

0.4

21

magbulk-pw.high:kpts.density6

Intel(R) Xeon(R) Gold 5218R CPU @ 2.10GHz

1G

213

92

0.8

22

magbulk-pw.high:kpts.density6

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

1G

110

40

0.9

23

magbulk-pw.high:kpts.density6

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

4G

35

12

0.9

24

metalslab-pw.high:kpts.density10:xc.PBE:eigensolver.DAV3

AMD EPYC 9474F 48-Core Processor

192

538

256

2.2

25

metalslab-pw.high:kpts.density10:xc.PBE:eigensolver.DAV3

AMD EPYC 9474F 48-Core Processor

96

1025

487

3.7

26

metalslab-pw.high:kpts.density10:xc.PBE:eigensolver.DAV3

Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz

4G

280

73

4.9

Changes relative to 25.1.0 ("New GPAW"):

../_images/table.png