Advanced Concepts in Electronic Structure

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 48^th Sanibel Symposium The workshop was funded by NSF and DOE. The workshop participants 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

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Erik Deumens

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