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.

    
    
    

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    Friday, 29-Feb-08 09:36:13 PST