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Benchmarks

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(Hybrid density functional calculation on the C240 Buckyball)
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=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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[[File:dft-scaling-c240-pbe02.png|right|200px]]
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Performance of the Gaussian DFT module in NWChem. This calculation involved performing a PBE0 calculation (in direct mode) on the on C<sub>240</sub> system with the 6-31G* basis set (3600 basis functions). These calculations were performed on the Chinook supercomputer located at PNNL. Timings are per step for the various components. The [[Media:input_c240_pbe0.nw|input file]] is available.
Performance of the Gaussian DFT module in NWChem. This calculation involved performing a PBE0 calculation (in direct mode) on the on C<sub>240</sub> system with the 6-31G* basis set (3600 basis functions). These calculations were performed on the Chinook supercomputer located at PNNL. Timings are per step for the various components. The [[Media:input_c240_pbe0.nw|input file]] is available.
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[[File:dft-scaling-c240-pbe02.png|center|300px]]
=Parallel performance of ''Ab initio'' Molecular Dynamics using plane waves=
=Parallel performance of ''Ab initio'' Molecular Dynamics using plane waves=

Revision as of 13:23, 13 September 2010


Contents

Hybrid density functional calculation on the C240 Buckyball

Performance of the Gaussian DFT module in NWChem. This calculation involved performing a PBE0 calculation (in direct mode) on the on C240 system with the 6-31G* basis set (3600 basis functions). These calculations were performed on the Chinook supercomputer located at PNNL. Timings are per step for the various components. The input file is available.

Dft-scaling-c240-pbe02.png

Parallel performance of Ab initio Molecular Dynamics using plane waves

AIMD Parallel timings for UO_2^{2+}+122H2O. These calculations were performed on the Franklin Cray-XT4 computer system at NERSC.
Exact exchange timings – 80 atom cell of hematite (cutoff energy=100Ry). These calculations were performed on the Franklin Cray-XT4 computer system at NERSC.
AIMD and AIMD/MM Parallel Timings for Zn2 + +64H2O (unit cell parameters SC=12.4 Angs. and cutoff energy =100Ry). These calculations were performed on the Chinook HP computer system at MSCF EMSL, PNNL.

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.

Creomccsd t.png

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
   ......
 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

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.