PQS AB INITIO MODULE PERFORMANCE
Benchmarks for a QS16-2660C-XN64Q (quad core) QuantumCubeTM
(E = energy, G = gradient, OPT = geometry optimization, FREQ = frequency, NMR = chemical shifts)
|
System
& formula
|
Job
type
|
Symm.
|
Nbf
|
4
proc.
|
8
proc.
|
|
lactic
acid C3H6O3
|
B3PW91/DZVP2-DFT
E + FREQ
|
C1
|
120
|
2.2
|
1.3
|
|
Fe(CO)5
|
B3LYP/m6-31G*
OPT(5) + FREQ
|
D3h
|
186
|
4.3
|
--
|
|
ClO2
|
UHF/PC-3
OPT(4) + FREQ
|
C2v
|
192
|
7.7
|
4.2
|
|
furan
C4H4O
|
RHF/cc-pvtz
OPT(6) + NMR
|
C2v
|
206
|
2.9
|
1.6
|
|
aspirin
C9H8O4
|
RHF/6-31G*
E+ FREQ
|
C1
|
211
|
2.6
|
1.5
|
|
Aspartine
C4H7NO4
|
B3LYP/TZVP
OPT(16)+FREQ+NMR+VCD
|
C1
|
213
|
24.5
|
13.7
|
|
caffeine
C8H10N4O2
|
B3LYP/6-31G*
OPT(8)
|
Cs
|
230
|
5.9
|
3.1
|
|
9-BBN
C8H15B
|
OLYP/6-311G**
OPT(6)+FREQ+NMR
|
C2v
|
252
|
7.3
|
5.0
|
|
Cr(acac)3
C15H21O6Cr
|
BLYP/LANL2DZ
OPT(8) + FREQ
|
D3
|
253
|
29.3
|
16.9
|
|
helicene
C26H16
|
B3LYP/3-21G
OPT(5)
|
C2
|
266
|
3.3
|
2.0
|
|
Octanol
C8H18O
|
OLYP/TZVP
OPT(10) + COSMO(4)
|
C1
|
279
|
21.0
|
11.4
|
|
(water)8
|
B3LYP/6-311++G**
OPT(6)
|
C1
|
288
|
8.7
|
4.5
|
|
Phenanthroline
C12H8N2
|
B97-2/6-31G**
OPT(7)+FREQ+NMR
|
C2v
|
300
|
14.3
|
8.1
|
|
Mg6O13H122-
|
RHF/6-31G*
E + NMR
|
Oh
|
333
|
1.4
|
0.8
|
|
a-pinene
C10H16
|
RHF/6-311G(df,p)
E
|
C1
|
346
|
1.5
|
0.8
|
|
a-pinene
C10H16
|
B3LYP/6-311G(df,p)
E
|
C1
|
346
|
2.5
|
1.3
|
|
18-annulene
C18H18
|
B3LYP/6-31G**
OPT(4) + NMR
|
D6h
|
360
|
2.2
|
1.3
|
|
(water)20
|
RHF/6-31G*
E + MP2
|
C1
|
380
|
1.9
|
1.2
|
|
porphine
C20H14N4
|
B3LYP/6-31G*
OPT(6)
|
D2h
|
388
|
5.0
|
2.8
|
|
sucrose
C12H22O11
|
BLYP/6-31G*
E
|
C1
|
389
|
2.2
|
1.2
|
|
sucrose
C12H22O11
|
B3LYP/6-31G*
OPT(17) + FREQ
|
C1
|
389
|
84.5
|
44.7
|
|
cadion
C18H14N6O2
|
B3LYP/6-31G*
E + G
|
C1
|
418
|
2.7
|
1.5
|
|
Cr(acac)3
C15H21O6Cr
|
UB3LYP/VDZP
E
|
D3
|
423
|
3.5
|
1.9
|
|
Si17H20
|
B3LYP/6-31G**
E + G
|
C2v
|
423
|
2.2
|
1.2
|
|
yohimbine
C21H26N2O3
|
BLYP/6-31G*
E
|
C1
|
442
|
3.2
|
1.7
|
|
sucrose
C12H22O11
|
RHF/6-31G**
E + FREQ
|
C1
|
455
|
22.3
|
13.5
|
|
C60
(buckyball)
|
BLYP/3-21G
OPT(8) + FREQ
|
Oh
|
540
|
38.3
|
20.5
|
|
phenylmitomycin
C23H26N4O6
|
BVP86/SVP
E + COSMO
|
C1
|
592
|
7.7
|
4.0
|
|
a-pinene
C10H16
|
RHF/6-311++G(3df,3p)
E
|
C1
|
598
|
12.7
|
6.4
|
|
a-pinene
C10H16
|
B3LYP/6-311++G(3df,3p)
E
|
C1
|
598
|
16.8
|
8.5
|
|
taxol
C47H51NO14
|
BVWN/3-21G
E + NMR
|
C1
|
660
|
9.0
|
4.9
|
|
Si3AlO4(OH)8Cu
|
B3LYP/VTZDP
E
|
C1
|
664
|
18.2
|
9.2
|
|
hexapeptide
C16H28N6O6
|
RHF/6-311G**
E + MP2
|
C1
|
672
|
12.8
|
7.4
|
|
(glycine)10
C20H32N10O11
|
RHF/6-31G*
E + MP2
|
C1
|
679
|
10.7
|
6.3
|
|
Zn
phthalocyanine C32H16N8Zn
|
B3LYP/6-31G**
E
|
D4h
|
719
|
2.7
|
1.6
|
|
C54H18
|
B97/6-31G*
E + NMR
|
D6h
|
846
|
11.0
|
6.1
|
|
gram100
C30H54N8O8
|
RHF/6-31G**
E + NMR
|
C1
|
960
|
20.9
|
11.2
|
|
C120
|
BLYP/3-21G
E
|
D2h
|
1080
|
4.6
|
2.8
|
|
yohimbine
C21H26N2O3
|
OLYP/PC-2
E-FTC
|
C1
|
1144
|
19.3
|
11.2
|
|
chlorophyll
a C55H72N4O5Mg
|
B3LYP/VDZP
E + G
|
C1
|
1266
|
43.2
|
22.8
|
|
taxol
C47H51NO14
|
RHF/6-311G**
E + MP2
|
C1
|
1422
|
337.3
|
178.7
|
|
calix[4]arene
C32H32O4
|
RHF/cc-pvtz
E + MP2
|
C2h
|
1528
|
143.8
|
74.4
|
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, 06-Nov-09 11:53:12 PST
