Perfomance index benchmarks
See gpaw/benchmark/performance_index.py.
Test systems
name |
cores |
IBZ |
bands |
a [Å] |
b [Å] |
c [Å] |
A [°] |
B [°] |
C [°] |
|---|---|---|---|---|---|---|---|---|---|
24 |
1 |
148 |
16.6 |
16.9 |
17.0 |
90.0 |
90.0 |
90.0 |
|
24 |
1 |
2 |
6.0 |
6.0 |
6.7 |
90.0 |
90.0 |
90.0 |
|
56 |
2 |
940 |
9.5 |
32.6 |
32.6 |
90.0 |
90.0 |
90.0 |
|
40 |
10 |
177 |
8.6 |
11.5 |
28.4 |
90.0 |
90.0 |
60.0 |
|
24 |
3 |
177 |
14.8 |
14.8 |
10.0 |
90.0 |
90.0 |
120.0 |
|
40 |
16 |
238 |
5.7 |
5.7 |
31.5 |
90.0 |
90.0 |
60.0 |
|
24 |
30 |
37 |
3.8 |
3.8 |
22.3 |
90.0 |
90.0 |
120.0 |
|
24 |
20 |
22 |
3.9 |
4.1 |
12.1 |
90.0 |
90.0 |
90.0 |
|
24 |
20 |
32 |
3.6 |
4.0 |
14.7 |
90.0 |
90.0 |
90.0 |
|
24 |
16 |
44 |
5.4 |
5.4 |
32.4 |
90.0 |
90.0 |
120.0 |
|
24 |
12 |
21 |
4.1 |
4.1 |
13.1 |
90.0 |
90.0 |
120.0 |
|
24 |
12 |
53 |
6.3 |
6.3 |
12.7 |
90.0 |
90.0 |
60.0 |
|
24 |
12 |
30 |
4.1 |
4.1 |
28.6 |
90.0 |
90.0 |
60.0 |
|
24 |
408 |
8 |
2.5 |
2.5 |
2.5 |
60.0 |
60.0 |
60.0 |
|
40 |
42 |
43 |
4.9 |
5.9 |
20.1 |
90.0 |
90.0 |
90.0 |
|
24 |
160 |
24 |
4.8 |
4.8 |
3.7 |
90.0 |
90.0 |
120.0 |
|
24 |
90 |
44 |
6.5 |
6.5 |
7.8 |
65.5 |
65.5 |
59.8 |
|
24 |
26 |
62 |
5.0 |
5.0 |
5.0 |
109.5 |
109.5 |
109.5 |
|
40 |
147 |
100 |
5.7 |
6.4 |
5.7 |
63.7 |
60.3 |
63.7 |
|
24 |
20 |
34 |
6.4 |
6.4 |
6.4 |
60.0 |
60.0 |
60.0 |
Parameters
PBE
k-point density: 5.0 Å
14 electron potential for Cr
PW: 800 eV plane-wave cutoff
LCAO: 0.15 Å grid-spacing and
dzpbasis setsFD: 0.15 Å grid-spacing
default parameters for everything else
PW-mode performance index
The total time for one material is the sum of two steps (\(t=\Delta t_1 + \Delta t_2\)):
time for for a complete SCF calculation
time for second SCF calculation after a small displacement of positions (or cell)
- gpaw.benchmark.performance_index.score(data)[source]
GPAW’s PW-index (or score).
With \(N\) materials and times for completion of each material \(t_i\), we get this index (normalized to 100 for the first run with reference times \(t_i^0\)):
\[\frac{100 α}{N} \sum^{N}_{i=1} \frac{t^{0}_{i}}{t_{i}} \cdot\]The rescaling factor α is used for rescaling the index when new materials are added or hardware is updated.
Results
Figure shows:
\(t_i^0 / t_i\)
\(\Delta t_2 / t\)
Memory usage per core
PW-mode results for latest version:
name |
dt1 [sec] |
iter1 |
dt2 [sec] |
iter2 |
memory [Gbytes] |
|---|---|---|---|---|---|
C60-0 |
94.9 |
13 |
74.4 |
10 |
1.07 |
H2-0 |
1.6 |
9 |
1.4 |
8 |
0.26 |
Mo60S120-1 |
2207.8 |
19 |
1982.9 |
17 |
3.43 |
Al96-2 |
567.9 |
19 |
330.8 |
11 |
1.53 |
C72-2 |
200.4 |
14 |
148.8 |
10 |
0.83 |
OPt24-2 |
408.7 |
29 |
419.5 |
30 |
0.86 |
CrSi2As4-2M |
60.9 |
17 |
45.9 |
13 |
0.37 |
ErGe-2M |
44.8 |
34 |
28.1 |
22 |
0.31 |
MnVS2-2M |
36.9 |
24 |
17.8 |
12 |
0.29 |
PtLi2O6-2M |
304.7 |
39 |
288.3 |
36 |
0.58 |
VI2-2M |
24.7 |
17 |
10.0 |
7 |
0.44 |
V3Cl6-2N |
1188.1 |
20 |
1129.9 |
19 |
0.78 |
Bi2Se3-3 |
50.9 |
32 |
10.2 |
6 |
0.35 |
C2-3 |
5.0 |
9 |
1.5 |
3 |
0.21 |
Ga2F4N4H10-3 |
60.1 |
16 |
15.8 |
4 |
0.62 |
LiC8-3 |
17.1 |
12 |
13.8 |
11 |
0.28 |
Ti2Br6-3 |
112.9 |
16 |
53.5 |
8 |
0.45 |
Fe8-3M |
72.3 |
26 |
24.0 |
9 |
0.26 |
Fe8O8-3M |
258.0 |
26 |
58.1 |
6 |
0.68 |
Mn2O2-3M |
230.9 |
111 |
22.5 |
10 |
0.30 |
History
2025, July
Initial run with 14 systems (score set to 100.0).
Niflheim (
xeon24el8,xeon40el8_clx,xeon56).Easy-build foss-2025b toolchain (Python-3.13.5, Numpy-2.3.2, Scipy-1.16.1, Libxc-7.0).
2025, November
Added three more systems (
MnVS2-2M,PtLi2O6-2M,V3Cl6-2N).Switched to “New GPAW”.
2025, November 26
Changed initial magnetic moments for
MnVS2-2Mfrom[2, 2, 0, 0]to[2, -2, 0, 0]and rescaled timings. See MR: !3032.
2025, December
Added LCAO and FD results to the graphs.
2026, January
Added two more systems (
ErGe-2M,Fe8O8-3M).
2026, April
Added one more system:
Mn2O2-3M.Modified all the initial magnetic moments, s.t. the correct ground states are found.
Modified expected timings, s.t. the PW score remains unchanged.