# Benchmarks

### From NWChem

(→Hybrid density functional calculation on the C240 Buckyball) |
(→Hybrid density functional calculation on the C240 Buckyball) |
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__NOTITLE__ | __NOTITLE__ | ||

=Hybrid density functional calculation on the C<sub>240</sub> Buckyball= | =Hybrid density functional calculation on the C<sub>240</sub> Buckyball= | ||

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+ | This calculation involved performing a B3LYP direct SCF calculation on C<sub>240</sub> without symmetry described by the cc-pVDZ basis set (3360 basis functions). These calculations were performed on Chinook on 512, 1024 and 2048 cores. The [[Media:input_c240.nw|input file]] is available. | ||

<plines title="Scaling of NWChem DFT on C240" xtitle="processors" ytitle="time (s)" labels=true xlabels=true cubic=true plots=closed size=300x150> | <plines title="Scaling of NWChem DFT on C240" xtitle="processors" ytitle="time (s)" labels=true xlabels=true cubic=true plots=closed size=300x150> | ||

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2048, 1053.6 | 2048, 1053.6 | ||

</plines> | </plines> | ||

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

## Revision as of 14:28, 10 September 2010

## Contents |

# Hybrid density functional calculation on the C_{240} Buckyball

This calculation involved performing a B3LYP direct SCF calculation on C_{240} without symmetry described by the cc-pVDZ basis set (3360 basis functions). These calculations were performed on Chinook on 512, 1024 and 2048 cores. The input file is available.

# 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

# Current developments for high accuracy: GPGPU and alternative task schedulers

Currently various development efforts are underway for high accuracy methods that will be available in future releases of NWChem. The examples below shows the first results of the performance of the triples part of Reg-CCSD(T) on GPGPUs (left two examples) and of using alternative task schedules for the iterative CCSD and EOMCCSD.