PCC Benchmark Table

The benchmark problems

The workshop on Parallelization of Coupled Cluster Methods was held on February 23 and 24, 2008 at the King and Prince Resort in St. Simon's Island, Georgia, together with the 48th Sanibel Symposium The workshop was funded by NSF and DOE. The worksho partcipants agreed that a set of precisely defined benchmark problems for which the performance on specified computer systems using specified software would be useful in the collaboration towards developing petascale software.

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
nr procs
32
64
128
256
Time in minutes
MBPT(2) grad
67
32
18
16
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
nr procs
32
64
128
256
Time in minutes
CCSD
one iter.
Lambda
one iter.
grad Total
104 120 1273 3505
60 68 515 1696
24 32 258 816
14 16 141 437
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
nr procs
32
64
128
256
Time in minutes
CCSD(T) energy
784
312
178
131
3 idem idem ACES III
Code version: May 2009
contributed by V. Lotrich
ZMAT file
Cray XT5 Opteron dualcore + Seastar
nr procs
32
64
128
256
Time in minutes
CCSD(T) energy
187
89
45
24
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
nr procs
32
64
128
Time per iteration in minutes
CCSD energy
22.2
10.9
5.9
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
nr procs
32
64
128
256
Time per iteration in minutes
12 iterations to convergence
CCSD iteration
115.9
46.0
22.7
13.1
5 idem idem ACES III
Code version: May 2008
contributed by V. Lotrich
ZMAT file
Opteron dualcore + InfiniBand
nr procs
32
64
128
256
Time per iteration in minutes
12 iterations to convergence
CCSD iteration
61.8
35.0
23.1
11.0
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
nr procs
256
512
1024
1536
2048
Time per iteration in minutes
CCSD iteration
29.4
15.9
9.1
8.0
7.1
6 idem idem ACES III
Code version: Oct 2008
contributed by V. Lotrich
ZMAT file
Cray XT5 Opteron quadcore + Seastar 2
nr procs
256
512
1024
1536
2048
Time per iteration in minutes
CCSD iteration
21.8
12.3
7.5
6.4
5.2
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
nr procs
256
Time in minutes per iteration
EOM-CCSD
10
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
nr procs
32
64
96
128
192
256
Time in seconds per iteration
EOM-CCSD
1899
932
549
466
316
265
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
nr procs
16
32
64
128
256
Time in minutes
1 GB/core
259
143
83
49
24
9 idem idem NWChem 5.1
contributed by S.T. Brown
input file
SGI Altix 4700
nr procs
16
32
64
128
256
Time in minutes
2 GB/core 4 GB/core
- -
311 202
- 111
135 62
50.56 50.24
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
nr procs
1024
Time in minutes
CCSD(T)
673
467 in triples
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
nr procs
1024
2048
3072
4096
Time per iteration in minutes
CCSD iteration
31.2
17.5
12.2
10.4
11 idem idem ACES III
Code version: Oct 2008
contributed by T. Kus
ZMAT file
Cray XT5 Opteron quadcore + Seastar 2
nr procs
1024
2048
Time per iteration in minutes
CCSD iteration
20.8
14.0
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
nr procs
256
Time in minutes
MBPT(2) gradient
130
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
nr procs
329
Time in hours
Hessian calculation
30.0
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
nr procs
1,024
2,048
Time in minutes
CCSD iteration
91
48
15 Adamantane (C10H16)
RHF MP2 hessian
76 electrons
C1 symmetry
basis
6-311G** 276 bf
6-311++G** 332 bf
CC-PVTZ 524 bf
ACES III
Code version: Mar 2009
contributed by V. Lotrich
CC-PVTZ ZMAT file
Cray XT5 Opteron quadcore + Seastar 2
nr procs
256
256
400
Time in hours
MP2 Hessian
4.2
6.1
18.1
16 C20
RHF CCSD(T) energy
120 electrons
C1 symmetry
20 core orbitals dropped
basis
CC-PVDZ 280 bf
CC-PVDZ 280 bf
CC-PVTZ 600 bf
CC-PVTZ 600 bf
ACES III
contributed by V. Lotrich
ZMAT file
Code version
Mar 2009
(T) with sub segments
Mar 2009
(T) with sub segments
Cray XT5 Opteron dualcore + Seastar
nr procs
200
200
1,200
1,200
Time in
minutes hours
CCSD iter CCSD(T) tot
1.6 (17 iter) 3.03
1.61
5.5 (14 iter) 7.78
5.94


Erik Deumens
Last modified: Tue Jun 23 21:04:02 EDT 2009