Q-POP-FerroDyn

Phase-field solvers for coupled charge-elasticity-photon dynamics. The single-GPU version of this module uses OpenACC to offload computations to the GPU. The upcoming exascale version will use Kokkos to offload computing, and MPI to scale across nodes.

Acknowledgements

The development of this open-source software is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0020145 as part of the Computational Materials Sciences Program.

Installation

Required packages:

  1. Nvidia HPC-SDK (22.1+, but 22.1 is preferred)
    Provides OpenACC via nvc++
    Required CUDA libraries: cuFFT, cuRand
  2. HDF5
    Present on most supercomputers as a module

CMake will automatically detect packages if they have been installed correctly.

cmake -B build .
cd build
make

It may be more convenient for some Perlmutter users to use a container to compile and run Q-POP-FerroDyn.
Navigate to the root directory of the repository. The Containerfile located here can be used to build a minimal container.

podman-hpc build -t q-pop-ferrodyn:latest .
podman-hpc migrate q-pop-ferrodyn:latest

The above commands build a container and then migrate it to the user’s scratch space on Perlmutter.

The user may then create a fresh directory to work from (or proceed from within the repository). This directory then needs to be mounted to the container’s filesystem when the container is booted up.

podman-hpc run --rm -it --gpu -v $PWD:/ferrodyn_run q-pop-ferrodyn:latest /bin/bash
make
cp bin/Q-POP-FerroDyn /ferrodyn_run
cp input/system_setting.in input/materials.in /ferrodyn_run
cd /ferrodyn_run
./Q-POP-FerroDyn

For documentation on podman-hpc and containerization, please refer to the NERSC Podman-HPC Overview.

Documentation

Documentation can be found in the wiki in the sidebar, or refer:

Chen, Taorui, et al. “Analytical model and dynamical phase-field simulation of terahertz transmission across ferroelectrics.”
Phys. Rev. B 109, 094305 (2024)

Table of contents