Gromacs-2020.6 and Plumed-2.7.2 with Intel-2019

Install Plumed-2.7.2

Plumed-2.7.2 can be installed in a similar fashion as Compiling plumed-2.6.4 with Intel 2019

Download and unpack Gromacs-2020.6

% wget https://ftp.gromacs.org/gromacs/gromacs-2020.6.tar.gz
% tar -zxvf gromacs-2020.6.tar.gz
% cd gromacs-2020.6

Plumed Gromacs-2020.6

% plumed patch -p
PLUMED patching tool

1) gromacs-2019.6   4) gromacs-4.5.7    7) namd-2.14
2) gromacs-2020.6   5) namd-2.12        8) qespresso-5.0.2
3) gromacs-2021     6) namd-2.13        9) qespresso-6.2
Choose the best matching code/version:2

Compile Gromacs as according to Compiling Gromacs-2019.3 with Intel 2018 MKL and AVX-512

References:

  1. Compiling plumed-2.6.4 with Intel 2019
  2. Compiling Gromacs-2019.3 with Intel 2018 MKL and AVX-512
  3. Install Gromacs-2016.3 and Plumed-2.3.3

Webinar: High Performance GPU Acceleration – Part 1: Code Design

  • Online Registration Here
  • Date: 13th October 2021 9am PDF

Heterogeneous computing comes with the challenge of designing code that can work in multi-processor/accelerator environments. Developers need to be equipped with the right set of metrics to make informed design and optimization decisions that take advantage of target hardware.

In Part 1 of this 2-part webinar series, Technical Consulting Engineer Cory Levels focuses on designing software for efficient offload from CPUs to GPUS—even before final hardware is available—using Intel® Advisor. Using a walkthrough of an ISO 3DFD example (3D isotropic Finite Difference), you will learn how to:

  • Optimize your CPU application for memory and compute
  • Identify efficient GPU offload opportunities and quantify the potential performance speed up
  • See performance headroom of your GPU offloaded code against hardware limitations, and get insights for an effective optimization roadmap

For More information, do take a look at the Intel Site Here.