# Benchmarks

### From NWChem

(→Timings of the CCSD/EOMCCSD runs for the oligoporphyrin dimer) |
(→Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method) |
||

Line 59: | Line 59: | ||

=Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method= | =Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method= | ||

- | + | <gallery widths=170px perrow=5> | |

- | + | File:gpu_scaling_spiro.png|<small>''Scalability of the triples part of the Reg-CCSD(T) approach for Spiro cation described by the Sadlej's TZ basis set (POL1). | |

- | Scalability of the triples part of the Reg-CCSD(T) approach for Spiro cation described by the Sadlej's TZ basis set (POL1). | + | The calculations were performed using Barracuda cluster at EMSL.</small> |

- | The calculations were | + | File:gpu_speedup_uracil.png|<small>''Speedup of GPU over CPU of the (T) part of the (T) part of the Reg-CCSD(T) approach as a function of the tilesize for the uracil molecule. |

- | + | The calculations were performed using Barracuda cluster at EMSL.</small> | |

- | + | File:p2ta.png|<small>''[http://jcp.aip.org/jcpsa6/v132/i15/p154103_s1 Excitation energies for the oligoporphyrin dimer calculated with range-separated TDDFT are in very good agreement with EOMCC and experimental data]</small> | |

- | + | File:chromophores.png|<small>''[http://pubs.acs.org/doi/abs/10.1021/ct900231r Optical spectra of TCF-Chromophores]</small> | |

- | Speedup of GPU over CPU of the (T) part of the (T) part of the Reg-CCSD(T) approach as a function of the tilesize. | + | File:ag20.png|<small>''[http://jcp.aip.org/resource/1/jcpsa6/v132/i19/p194302_s1 Optical properties of silver clusters]</small> |

- | The calculations were | + | </gallery> |

=Development codes: iterative CCSD and EOMCCSD implementations based on alternative task schedulers = | =Development codes: iterative CCSD and EOMCCSD implementations based on alternative task schedulers = |

## Revision as of 12:54, 10 September 2010

Add for each benchmark we have:

- Short description
- Input deck
- Graph

# Parallel performance of the CR-EOMCCSD(T) method (triples part)

An example of the scalability of the triples part of the CR-EOMCCSD(T) approach for Green Fluorescent Protein Chromophore (GFPC)
described by cc-pVTZ basis set (648 basis functions) as obtained from NWChem. Timings were determined from calculations on the Franklin Cray-XT4 computer system at NERSC.
See the Media:input_gfpc.nw input file for details.

# Timings of CCSD/EOMCCSD for the oligoporphyrin dimer

CCSD/EOMCCSD timings for oligoporphyrin dimer (942 basis functions, 270 correlated electrons, D2h symmetry, excited-state calculations were performed for state of b1g symmetry, in all test calculation convergence threshold was relaxed, 1024 cores were used). See the Media:input_p2ta.nw input file for details.

-------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- 1 0.7187071521175 -7.9406033677717 640.9 807.7 2 0.2324364531569 -7.7250622086466 650.5 826.0 3 0.1141748336279 -8.0072740512529 661.1 823.7 4 0.0688913795193 -7.9503011202597 650.2 822.7 5 0.0467548207575 -8.0036868822419 669.7 846.9 MICROCYCLE DIIS UPDATE: 5 5 6 0.0099626203484 -7.9968580114622 661.4 823.7 7 0.0072165320866 -7.9945157146832 661.6 824.4 8 0.0047936300464 -7.9945034979815 648.3 820.2 9 0.0053957873651 -7.9949925734659 730.8 828.5 10 0.0047996568854 -7.9950283121291 687.0 825.5 MICROCYCLE DIIS UPDATE: 10 5 11 0.0009737920958 -7.9953441809574 691.1 822.2 -------------------------------------------------------- Iterations converged CCSD correlation energy / hartree = -7.995344180957357 CCSD total energy / hartree = -2418.570838364838890 EOM-CCSD right-hand side iterations -------------------------------------------------------------- Residuum Omega / hartree Omega / eV Cpu Wall -------------------------------------------------------------- Iteration 1 using 5 trial vectors 0.7254630898708 0.2656229931076 7.22797 4471.5 5151.3 Iteration 2 using 6 trial vectors 0.1584284659595 0.0882389635508 2.40111 865.3 1041.2 Iteration 3 using 7 trial vectors 0.0575982107592 0.0810948687618 2.20670 918.0 1042.2

# Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method

# Development codes: iterative CCSD and EOMCCSD implementations based on alternative task schedulers

Comparison of the CCSD/EOMCCSD iteration times for BacterioChlorophyll (BChl) for various tilesizes. Calculations were perfromed for 3-21G basis set (503 basis functions, C1 symmetry, 240 correlated electrons, 1020 cores).

Time per CCSD iteration for BChl in 6-311G basis set (733 basis functions, C1 symmetry, 240 correlated electrons, 1020 cores) as a function of tilesize.

Scalability of the CCSD code for BChl in 6-311G basis set (733 basis functions; tilesize=40, C1 symmetry, 240 correlated electrons).