Corpus ID: 237485301

Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics

  title={Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics},
  author={Dewi Yokelson and Nikolay V. Tkachenko and Robert W. Robey and Ying Wai Li and Pavel A. Dub},
Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU architectures. We explore using process placement and affinity to gain additional performance improvements. We also use statistical methods to understand performance changes in spite of the variability in runtime for each molecular dynamics timestep. We found ideal conditions for CPU runs included at least four MPI… Expand

Figures and Tables from this paper


CP2K Performance from Cray XT3 to XC30
A systematic view of benchmark data spanning 9 years and 7 generations of the Cray architecture is presented, and recent efforts to carry out comprehensive comparative benchmarking and performance analysis of CP2K on the XE6 and XC30 systems at EPCC are reported on. Expand
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics.
We demonstrate that a video gaming machine containing two consumer graphical cards can outpace a state-of-the-art quad-core processor workstation by a factor of more than 180× in Hartree-Fock energyExpand
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided. Expand
Optimising CP2K for the Intel Xeon Phi
CP2K is an important European program for atomistic simulation for many users of the PRACE Research Infrastructure as well as national and local compute resources. In the context of a PRACEExpand
Real-world predictions from ab initio molecular dynamics simulations.
In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemicalExpand
Ab initio molecular dynamics for liquid metals.
  • Kresse, Hafner
  • Chemistry, Medicine
  • Physical review. B, Condensed matter
  • 1993
It is shown that the exact calculation of the electronic groundstate at each MD timestep is feasible using modern iterative matrix diagonalization algorithms and together with the use of ultrasoft pseudopotentials, ab initio MD simulations can be extended to open-shell transition metals with a high density of states at the Fermi-level. Expand
Accurate and efficient linear scaling DFT calculations with universal applicability.
This work uses an ansatz based on localized support functions expressed in an underlying Daubechies wavelet basis to obtain an amazingly high accuracy and a universal applicability while still keeping the possibility of simulating large system with linear scaling walltimes requiring only a moderate demand of computing resources. Expand
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
A library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory and can be used in first principles molecular dynamics simulations and is well suited for linear scaling calculations. Expand
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms. Expand
PACKMOL: A package for building initial configurations for molecular dynamics simulations
This work has developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three‐dimensional regions, which can be intersections of spheres, ellipses, cylinders, planes, or boxes. Expand