1.. _benchmark:
2
3
4Benchmark
5*********
6
7.. ========= =========================
8.. ========= =========================
9.. CPU         Intel i5 @ 3.1 GB
10.. Memory      16 GB DDR3 @ 1333 MHz
11.. OS          Debian 6.0
12.. BLAS        MKL 10.3
13.. Compiler    gcc-4.4
14.. ========= =========================
15..
16.. N2, on 1 CPU core:
17..
18.. ================ ========= =============
19..  Basis            cc-pVTZ   ANO-Roos-TZ
20.. ================ ========= =============
21..  HF               0.31 s    3.10 s
22..  density fit HF   0.96 s    1.58 s
23..  B3LYP            1.12 s    4.32 s
24..  MP2              0.05 s    0.24 s
25..  CASSCF(4,4)      0.50 s    2.24 s
26..  CCSD             1.61 s    7.87 s
27.. ================ ========= =============
28..
29.. Benzene, on 1 CPU core:
30
31========= ==============================
32Platform
33========= ==============================
34CPU       4 Intel E5-2670 @ 2.6 GB
35Memory    64 GB DDR3
36OS        Custom Redhat 6.6
37BLAS      MKL 11.0
38Compiler  Intel 13.0
39========= ==============================
40
41Benzene, on 16 CPU cores
42
43================ ========= ========= =============
44 Basis            6-31G**   cc-pVTZ   ANO-Roos-TZ
45================ ========= ========= =============
46 HF               0.55 s     5.76 s   389.1 s
47 density fit HF   3.56 s     7.61 s    13.8 s
48 B3LYP            3.84 s    11.44 s   360.2 s
49 MP2              0.21 s     4.66 s   115.9 s
50 CASSCF(6,6)      2.88 s    34.73 s   639.7 s
51 CCSD             18.24 s   477.0 s   6721 s
52================ ========= ========= =============
53
54C60, on 16 CPU cores
55
56================ ========= =========
57 Basis            6-31G**   cc-pVTZ
58================ ========= =========
59 HF               1291 s    189 m
60 SOSCF (newton)             77 m
61 density fit HF   316.7 s   43.3 m
62================ ========= =========
63
64Fe(II)-porphyrin (FeC20H12N4), on 16 CPU cores
65
66================ ========= ========= =========
67 Basis            cc-pVDZ   cc-pVTZ   cc-pVQZ
68================ ========= ========= =========
69 SOSCF (newton)   193.4 s   20.1 m    127.1 m
70 CASSCF(10,10)    1808 s    241 m
71 CASSCF(11,8)     763.8 s   150.3 m   1280 m
72================ ========= ========= =========
73
74