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Quickstep Density Functional Theory

Description

Ab-initio molecular dynamics of liquid water using the Born-Oppenheimer approach, using Quickstep DFT. Production quality settings for the basis sets (TZV2P) and the planewave cutoff (280 Ry) are chosen, and the Local Density Approximation (LDA) is used for the calculation of the Exchange-Correlation energy. The configurations were generated by classical equilibration, and the initial guess of the electronic density is made based on Atomic Orbitals.

Benchmarks

  • H2O-32.inp: a system of 32 water molecules (96 atoms, 256 electrons) in a 9.9 cubic angstrom cell and MD is run for 10 steps
  • H2O-64.inp: a system of 64 water molecules (192 atoms, 512 electrons) in a 12.4 cubic angstrom cell and MD is run for 10 steps
  • H2O-128.inp: a system of 128 water molecules (384 atoms, 1'024 electrons) in a 15.6 cubic angstrom cell and MD is run for 10 steps
  • H2O-256.inp: a system of 256 water molecules (768 atoms, 2'048 electrons) in a 19.7 cubic angstrom cell and MD is run for 10 steps
  • H2O-512.inp: a system of 512 water molecules (1'536 atoms, 4'096 electrons) in a 24.9 cubic angstrom cell and MD is run for 10 steps
  • H2O-1024.inp: a system of 1'024 water molecules (3'072 atoms, 8'192 electrons) in a 31.3 cubic angstrom cell and MD is run for 10 steps
  • H2O-2048.inp: a system of 2'048 water molecules (6'144 atoms, 16'384 electrons) in a 39.5 cubic angstrom cell and MD is run for 10 steps
  • H2O-4096.inp: a system of 4'096 water molecules (12'288 atoms, 32'768 electrons) in a 49.7 cubic angstrom cell and MD is run for 10 steps
  • H2O-8192.inp: a system of 8'192 water molecules (24'576 atoms, 65'536 electrons) in a 62.7 cubic angstrom cell and MD is run for 10 steps

Results

The best configurations are shown below. Click the links under "Detailed Results" to see more detail.

Machine Name Architecture Date SVN Revision Fastest time (s) Number of Cores Number of Threads Detailed Results
HECToR Cray XE6 21/1/2014 13196 39.066 512 cores 2 OMP threads per MPI task hector-h2o-64
ARCHER Cray XC30 8/1/2014 13473 18.11 576 cores 1 OMP thread per MPI task archer-h2o-64
Magnus Cray XC40 22/10/2014 14377 17.275 384 cores 1 OMP thread per MPI task magnus-h2o-64
Piz Daint Cray XC30 12/05/2015 15268 19.885 192 cores 1 OMP thread per MPI task, no GPU piz-daint-h2o-64
Cirrus SGI ICE XA 24/11/2016 17566 15.560 1152 cores 9 OMP threads per MPI task cirrus-h2o-64
Noctua Cray CS500 25/09/2019 9f58d81 13.3 640 cores 10 OMP threads per MPI task noctua-h2o-64