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Benchmarks

From NWChem

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(Timings of the CCSD/EOMCCSD runs for the oligoporphyrin dimer)
(Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method)
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=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=
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[[File:gpu_scaling_spiro.png||300px| ]]
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<gallery widths=170px perrow=5>
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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).
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Scalability of the triples part of the Reg-CCSD(T) approach for Spiro cation described by the Sadlej's TZ basis set (POL1).
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The calculations were performed using Barracuda cluster at EMSL.</small>
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The calculations were perfromed using Barracuda cluster at EMSL.
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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.  
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The calculations were performed using Barracuda cluster at EMSL.</small>
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[[File:gpu_speedup_uracil.png||300px| ]]
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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>
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File:chromophores.png|<small>''[http://pubs.acs.org/doi/abs/10.1021/ct900231r Optical spectra of TCF-Chromophores]</small>
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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.
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File:ag20.png|<small>''[http://jcp.aip.org/resource/1/jcpsa6/v132/i19/p194302_s1 Optical properties of silver clusters]</small>
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The calculations were perfromed for the uracil molecule.
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</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

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Contents

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

Creomccsd t.png


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

Ccsd eomccsd new.png

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).

Bchl 6 311G ccsd.png

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.

Ccsd scaling ic.png

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