Nr | Description | Basis | Software | Computer | Wall-clock Time | |||||||||||||||||||||||||||
1 | Ar6 UHF MBPT(2) gradient 108 electrons C1 symmetry |
aug-cc-pvtz 300 basis functions 54 correlated occupied alpha spin-orbitals 54 correlated occupied beta spin-orbitals |
ACES III Code version: Jan 2008 contributed by V. Lotrich ZMAT file |
Opteron
dualcore + InfiniBand
|
Time in minutes
|
|||||||||||||||||||||||||||
2 | Ar6 UHF CCSD gradient 108 electrons C1 symmetry |
aug-cc-pvtz 300 basis functions 54 correlated occupied alpha spin-orbitals 54 correlated occupied beta spin-orbitals |
ACES III Code version: Jan 2008 contributed by V. Lotrich ZMAT file |
Opteron
dualcore + InfiniBand
|
Time in minutes
|
|||||||||||||||||||||||||||
3 | Ar6 RHF CCSD(T) energy 108 electrons C1 symmetry |
aug-cc-pvtz 300 basis functions 30 core orbitals are dropped (1s, 2s, 2p) 24 correlated occupied alpha spin-orbitals 24 correlated occupied beta spin-orbitals |
ACES III Code version: Jan 2008 contributed by V. Lotrich ZMAT file |
Opteron
dualcore + InfiniBand
|
Time in minutes
|
|||||||||||||||||||||||||||
3 | idem | idem | ACES III Code version: May 2009 contributed by V. Lotrich ZMAT file |
Cray XT5
Opteron dualcore + Seastar
|
Time in minutes
|
|||||||||||||||||||||||||||
4 | Ar6 RHF CCSD energy 108 electrons C1 symmetry |
aug-cc-pvtz 300 basis functions 54 correlated occupied orbitals |
ACES III Code version: Jan 2008 contributed by V. Lotrich ZMAT file |
SGI Altix 3900
|
Time per iteration in minutes
|
|||||||||||||||||||||||||||
5 | Luciferin
(C11H8O3S2N2) RHF CCSD energy 144 electrons C1 symmetry |
aug-cc-pvdz 494 basis functions 26 core orbitals are dropped 46 correlated occupied orbitals |
ACES III Code version: Jan 2008 contributed by V. Lotrich ZMAT file |
Opteron
dualcore + InfiniBand
|
Time per iteration in minutes 12 iterations to convergence
|
|||||||||||||||||||||||||||
5 | idem | idem | ACES III Code version: May 2008 contributed by V. Lotrich ZMAT file |
Opteron
dualcore + InfiniBand
|
Time per iteration in minutes 12 iterations to convergence
|
|||||||||||||||||||||||||||
6 | Sucrose
(C12H22O11) RHF CCSD energy 182 electrons C1 symmetry |
6-311G** 546 basis functions 23 core orbitals are dropped 68 correlated occupied orbitals |
ACES III Code version: Oct 2008 contributed by V. Lotrich ZMAT file |
Cray XT4
Opteron dualcore + Seastar
|
Time per iteration in minutes
|
|||||||||||||||||||||||||||
6 | idem | idem | ACES III Code version: Oct 2008 contributed by V. Lotrich ZMAT file |
Cray XT5
Opteron quadcore + Seastar 2
|
Time per iteration in minutes
|
|||||||||||||||||||||||||||
7 | Cytosine+H (C4H6N3O) UHF EOM-CCSD 59 electrons C1 symmetry |
aug-cc-pVTZ 506 basis functions 22 correlated occupied alpha spin-orbitals 21 correlated occupied beta spin-orbitals |
ACES III Code version: Oct 2008 contributed by T. Kus ZMAT file |
Opteron
dualcore + InfiniBand
|
Time in minutes per iteration
|
|||||||||||||||||||||||||||
8 | Cytosine+OH (C4H6N3O2) UHF EOM-CCSD 67 electrons C1 symmetry |
POL1 270 basis functions 18 core electrons dropped 25 correlated occupied alpha spin-orbitals 24 correlated occupied beta spin-orbitals |
ACES III Code version: Oct 2008 contributed by T. Kus ZMAT file |
Power5
+ SPswitch2
|
Time in seconds per iteration
|
|||||||||||||||||||||||||||
9 | Cytosine+OH (C4H6N3O2) UHF MP2 gradient 67 electrons C1 symmetry |
aug-cc-pvtz 552 basis functions 34 correlated occupied alpha spin-orbitals 33 correlated occupied beta spin-orbitals |
ACES III Code version: Oct 2008 contributed by T. Kus ZMAT file |
SGI Altix 4700
|
Time in minutes
|
|||||||||||||||||||||||||||
9 | idem | idem | NWChem 5.1 contributed by S.T. Brown input file |
SGI Altix 4700
|
Time in minutes
|
|||||||||||||||||||||||||||
10 | Cytosine+OH (C4H6N3O2) UHF CCSD(T) energy 67 electrons C1 symmetry |
aug-cc-pvtz 552 basis functions 18 core electrons dropped 25 correlated occupied alpha spin-orbitals 24 correlated occupied beta spin-orbitals |
ACES III Code version: Oct 2008 contributed by T. Kus ZMAT file |
Cray XT4
Opteron dualcore + Seastar
|
Time in minutes
|
|||||||||||||||||||||||||||
11 | Water cluster
(H2O)21H+ RHF CCSD 210 electrons C1 symmetry |
6-31G** 657 basis functions (Cartesian shells) 21 core orbitals dropped 84 correlated occupied orbitals |
ACES III Code version: Oct 2008 contributed by T. Kus ZMAT file |
Cray XT4
Opteron dualcore + Seastar
|
Time per iteration in minutes
|
|||||||||||||||||||||||||||
11 | idem | idem | ACES III Code version: Oct 2008 contributed by T. Kus ZMAT file |
Cray XT5
Opteron quadcore + Seastar 2
|
Time per iteration in minutes
|
|||||||||||||||||||||||||||
12 | Water cluster
(H2O)21H+ RHF MBPT(2) gradient 210 electrons C1 symmetry |
6-311G** 636 basis functions (spherical shells) 105 correlated occupied orbitals |
ACES III Code version: Oct 2008 contributed by T. Kus ZMAT file |
Cray XT5
Opteron quadcore + Seastar 2
|
Time in minutes
|
|||||||||||||||||||||||||||
13 | Water cluster
(H2O)21H+ RHF MBPT(2) Hessian 210 electrons C1 symmetry |
6-31G 275 basis functions 105 correlated occupied orbitals |
ACES III Code version: Jan 2009 contributed by V. Lotrich ZMAT file |
Cray XT5
Opteron quadcore + Seastar 2
|
Time in hours
|
|||||||||||||||||||||||||||
14 | RDX
(C3N5O6H6) RHF CCSD energy 114 electrons C1 symmetry |
aug-cc-pVQZ 1,476 basis functions 42 correlated occupied orbitals |
ACES III Code version: Mar 2009 contributed by V. Lotrich ZMAT file |
Cray XT5
Opteron dualcore + Seastar
|
Time in minutes
|
|||||||||||||||||||||||||||
15 | Adamantane
(C10H16) RHF MP2 hessian 76 electrons C1 symmetry |
|
ACES III Code version: Mar 2009 contributed by V. Lotrich CC-PVTZ ZMAT file |
Cray XT5
Opteron quadcore + Seastar 2
|
Time in hours
|
|||||||||||||||||||||||||||
16 | C20 RHF CCSD(T) energy 120 electrons C1 symmetry |
20 core orbitals dropped
|
ACES III contributed by V. Lotrich ZMAT file
|
Cray XT5
Opteron dualcore + Seastar
|
Time in
|