cometscome/pimd_aenet_qe repository overview

PIMD with Quantum Espresso (QE) and aenet on Ubuntu 20.04. Intel OneAPI 2021 is used.

tag pimd_2_5_2 uses OneAPI 2022.

tag pimd_2_6_0 used PIMD 2.6.0 and OneAPI 2023.

tag pimd_2_6_1 used PIMD 2.6.1 and OneAPI 2024. This uses Quantum Espresso 6.3.

tag pimd_2_7_0 used PIMD 2.7.0 and OneAPI 2025. This uses Quantum Espresso 6.3. New Intel Fortran compiler ifx is used.

PIMD⁠ is an open-source software for parallel molecular simulations.

QUANTUM ESPRESSO⁠ is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

The Atomic Energy Network (ænet)⁠ is a software package for the construction and usage of atomic interaction potentials based on artificial neural networks (ANNs).

pimd.mpi.x is the main application.

It might be better to use --shm-size=2gb option to run it.

To check whether PIMD with QE works, just do

cd pimd/examples/SiO2/qe_md/
mpirun -np 2 pimd.mpi.x

To check whether PIMD with aenet works, just do

cd ~/pimd/examples/SiO2/aenet_pimd_nvt/
mpirun -np 2 pimd.mpi.x

To check whether PIMD with QE and aenet works, just do

cd ~/pimd/examples/SiO2/qe_slhmc
mpirun -np 2 pimd.mpi.x

In this code, we can use the self-learning hybrid Monte Carlo method. https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.041124⁠