From NWChem

Revision as of 15:23, 2 October 2010

Benchmarks performed with NWChem

This page contains a suite of benchmarks performed with NWChem. The benchmarks include a variety of computational chemistry methods on a variety of high performance computing platforms. The list of benchmarks available will evolve continuously as new data becomes available. If you have benchmark information you would like to add for your computing system, please contact one of the developers.

Hybrid density functional calculation on the C₂₄₀ Buckyball

Performance of the Gaussian basis set 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) without symmetry. These calculations were performed on the Chinook supercomputer located at PNNL. Timings are per step for the various components. The input file is available.

Parallel performance of Ab initio Molecular Dynamics using plane waves

AIMD Parallel timings for +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 Zn^{2 +} +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 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 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   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.

Scalability of the triples part of the Reg-CCSD(T) approach for Spiro cation described by the Sadlej's TZ basis set (POL1).

Speedup of GPU over CPU of the (T) part of the (T) part of the Reg-CCSD(T) approach as a function of the tile size for the uracil molecule.

Comparison of the CCSD/EOMCCSD iteration times for BacterioChlorophyll (BChl, Mg O6 N4 C 36 H38) for various tile sizes. Calculations were performed 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 tile size.

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

Other tests:

Luciferin (aug-cc-pVDZ basis set; RHF reference; frozen core) - time per CCSD iteration ( input file)

 tilesize = 30 
   256 cores      644 sec.
   512            378 sec.
   664            314 sec.
  1020            278 sec.
  1300            237 sec.

 tilesize = 40
    128             998 sec.
    256             575 sec.

Sucrose (6-311G** basis set; RHF reference; frozen core) - time per CCSD iteration ( input file)

tilesize = 40
   256 cores   1486 sec. 
   512          910 sec.
  1024          608 sec.

Cytosine-OH (POL1; UHF reference; frozen core) - time per EOMCCSD iteration ( input file)

 tilesize = 30
 256 cores    44.5 sec.

 tilesize = 40 
 128 cores    55.6 sec.