PQS AB INITIO MODULE PERFORMANCE
Benchmarks for a QS32-3000C-X64Q (quad core) QuantumCubeTM
(E = energy, G = gradient, OPT = geometry optimization, FREQ = frequency, NMR = chemical shifts)
|
System
|
Job
Type
|
Sym.
|
nbf
|
cycles
|
energy
|
4
proc.
|
8
proc.
|
|
alanine
|
dual
MP2/6-311G**//6-311G(3df,3pd)
|
C1
|
150/329
|
11
scf
|
-321.953733
|
4.8
|
2.9
|
|
plus
full MP2 for comparison
|
MP2
dual
|
-323.174480
|
|
MP2
full
|
-323.175191
|
|
annulene
|
B3LYP/6-31G**
OPT + NMR
|
D6h
|
360
|
4
opt
|
-696.669068
|
2.2
|
1.3
|
|
aspirin
|
RHF/6-31G*
E + FREQ
|
C1
|
211
|
14
scf
|
-644.921995
|
3.4
|
2.0
|
|
cadion
|
B3LYP/6-31G*
E + G
|
C1
|
418
|
14
scf
|
-1173.047284
|
2.8
|
1.5
|
|
CHClBrI
|
OLYP/6-311G*
OPT + FREQ
|
C1
|
158
|
9
opt
|
-9995.499222
|
4.8
|
3.5
|
|
ClO2
|
UHF/aug-cc-pvtz
OPT + FREQ
|
C2v
|
142
|
3
opt
|
-609.073734
|
3.2
|
1.7
|
|
Cr(acac)3
|
UB3LYP/VDZP
E only
|
D3
|
423
|
18
scf
|
-2079.401414
|
3.6
|
2.0
|
|
Cu(NH3)42+
|
B3LYP/double-basis
OPT
|
D2d
|
110
|
17
opt
|
-1864.915577
|
3.1
|
2.2
|
|
Fe(CO)5
|
B3LYP/m6-31G*
OPT + FREQ
|
D3h
|
186
|
5
opt
|
-1830.303677
|
4.9
|
3.2
|
|
furan
|
RHF/cc-pvtz
OPT+NMR
|
C2v
|
206
|
6
opt
|
-228.709117
|
2.9
|
1.6
|
|
helicene
|
B3LYP/3-21G
(SEMI preopt) OPT
|
C2
|
266
|
5
opt
|
-994.932084
|
3.4
|
2.2
|
|
isobutylamine
|
BVP86/TZVP
OPT
|
Cs
|
161
|
6
opt
|
-213.880154
|
3.1
|
2.0
|
|
ditto
COSMO OPT
|
4
opt
|
-213.887868
|
|
lactic
acid
|
B3PW91/DZVP2-DFT
E + FREQ
|
C1
|
120
|
15
scf
|
-343.586589
|
2.2
|
1.3
|
|
Mg6O13H122-
|
RHF/6-31G*
E + NMR
|
Oh
|
333
|
11
scf
|
-2178.570626
|
1.5
|
0.8
|
|
a-pinene
|
RHF/6-311G(df,p)
E only
|
C1
|
346
|
7
scf
|
-388.047450
|
1.3
|
0.7
|
|
a-pinene
|
B3LYP/6-311G(df,p)
E only
|
C1
|
346
|
10
scf
|
-390.769264
|
2.4
|
1.3
|
|
SF6
|
MP2/Large
E only test of g funcs.
|
Oh
|
365
|
10
scf
|
-994.301381
|
3.7
|
2.1
|
|
MP2
|
-996.115042
|
|
Si17H20
|
B3LYP/6-31G**
E + G
|
C2v
|
423
|
11
scf
|
-4933.566234
|
2.2
|
1.3
|
|
sucrose
|
BLYP/6-31G*
|
C1
|
389
|
13
scf
|
-1297.469243
|
2.2
|
1.2
|
|
(water)20
|
RHF/6-31G*
E + MP2
|
C1
|
380
|
11
scf
|
-1520.137789
|
2.3
|
1.7
|
|
MP2
|
-1523.933928
|
|
yohimbine
|
BLYP/6-31G*
E only
|
C1
|
442
|
14
scf
|
-1150.548824
|
3.3
|
1.7
|
|
Zn
phthalocyanine
|
B3LYP/6-31G**
E only
|
D4h
|
719
|
12
scf
|
-3446.391853
|
2.8
|
1.6
|
|
C8H15B
(9-BBN)
|
OLYP/6-311G**
OPT+FREQ+NMR
|
C2v
|
252
|
6
opt
|
-338.633678
|
6.8
|
4.8
|
|
C54H18
|
B97/6-31G*
E+NMR
|
D6h
|
846
|
12
scf
|
-2068.281144
|
11.0
|
6.1
|
|
C120
|
BLYP/3-21G
E only
|
D2h
|
1080
|
15
scf
|
-4545.479160
|
4.7
|
3.0
|
|
caffeine
|
B3LYP/6-31G*
OPT
|
Cs
|
230
|
8
opt
|
-680.377001
|
5.8
|
3.1
|
|
ClO2
|
UHF/PC-3
OPT + FREQ
|
C2v
|
192
|
4
opt
|
-609.101968
|
8.3
|
4.4
|
|
(glycine)10
|
RHF/6-31G*
E + MP2
|
C1
|
679
|
12
scf
|
-2144.067014
|
19.4
|
8.5
|
|
MP2
|
-2150.161077
|
|
hexapeptide
|
RHF/6-311G**
E + MP2
|
C1
|
672
|
12
scf
|
-1398.554893
|
16.8
|
9.1
|
|
MP2
|
-1403.071070
|
|
mitomycin
|
BVP86/SVP
E COSMO
|
C1
|
592
|
16
scf
|
-1561.421580
|
7.8
|
4.3
|
|
phenanthroline
|
B97-2/6-31G**
OPT+FREQ+NMR+VCD
|
C2v
|
300
|
7
opt
|
-571.532884
|
15.3
|
8.9
|
|
a-pinene
|
RHF/6-311++G(3df,3p)
E
|
C1
|
598
|
7
scf
|
-388.067797
|
12.5
|
6.4
|
|
a-pinene
|
B3LYP/6-311++G(3df,3p)
E
|
C1
|
598
|
8
scf
|
-390.785338
|
16.4
|
8.5
|
|
porphine
|
B3LYP/6-31G*
OPT
|
D2h
|
388
|
6
opt
|
-989.551191
|
5.0
|
2.9
|
|
Si3AlO4(OH)8Cu
|
B3LYP/VTZDP
E only
|
C1
|
664
|
15
scf
|
-3660.209029
|
17.7
|
9.2
|
|
taxol
|
BVWN/3-21G
E+NMR
|
C1
|
660
|
16
scf
|
-2935.143634
|
9.2
|
5.0
|
|
(water)8
|
B3LYP/6-311++G**
OPT
|
C1
|
288
|
6
opt
|
-611.779849
|
8.9
|
4.8
|
|
spartine
|
B3LYP/TZVP
OPT+FREQ+NMR+VCD
|
C1
|
213
|
16
opt
|
-512.512129
|
27.6
|
16.1
|
|
C60
|
BLYP/3-21G
OPT+FREQ**
|
Oh
|
540
|
8
opt
|
-2273.522211
|
40.8
|
22.5
|
|
calix[4]arene
|
MP2/cc-pvtz
|
C2h
|
1528
|
12
scf
|
-1530.271932
|
173.3
|
86.1
|
|
MP2
|
-1536.399865
|
|
chlorophyll
a
|
B3LYP/VDZP
E+G
|
C1
|
1266
|
14
scf
|
-2932.582137
|
42.4
|
22.5
|
|
(cpFe(CO)2)2
|
B3LYP/m6-31G*
OPT+FREQ
|
C2h
|
362
|
17
opt
|
-3367.649543
|
67.4
|
41.6
|
|
Cr(acac)3
|
BLYP/LANL2DZ
OPT+FREQ
|
D3
|
253
|
8
opt
|
-1121.998904
|
32.2
|
19.0
|
|
gram100
|
RHF/6-31G**
E+NMR
|
C1
|
960
|
13
scf
|
-2202.187628
|
20.9
|
11.4
|
|
octanol
|
OLYP/TZVP
OPT
|
C1
|
279
|
10
opt
|
-390.869212
|
23.7
|
13.5
|
|
ditto
COSMO OPT
|
4
opt
|
-390.877019
|
|
sucrose
|
B3LYP/6-31G*
OPT+FREQ
|
C1
|
389
|
17
opt
|
-1297.888788
|
98.2
|
52.9
|
|
sucrose
|
RHF/6-31G**
FREQ
|
C1
|
455
|
13
scf
|
-1290.703699
|
30.5
|
17.6
|
|
taxol
|
MP2/6-311G**
|
C1
|
1422
|
15
scf
|
-2912.569429
|
432
|
242
|
|
MP2
|
-2922.186295
|
|
yohimbine
|
OLYP/PC-2
FTC + SEMI
|
C1
|
1144
|
14
scf
|
-1151.029959
|
21.8
|
12.6
|
a total number of contracted basis functions
b number of optimization cycles
c 100 atom fragment of gramicidin
The above table shows elapsed times (in minutes) for a representative
sample of molecules and job types, with sizes ranging from 120 to over
1500 basis functions. 4- and 8-processor timings are given. Systems
with no symmetry and large basis sets show the best scaling. Symmetric
systems scale less well because serial tasks (matrix operations) have a
larger relative importance.
Friday, 29-Feb-08 09:36:13 PST
