The Chaos Material Computing Club
Do you know CCC? This is the same spirit for hacking materials using interesting physics and computation.
CMCC TLDR
Plane Waves, Pseudopotentials and Density Matrices
It is advantageous to cast the Kohn-Sham problem in a way that is computationally efficient.
CMCC Blog
cuQuantum multi-node multi-gpu benchmarks in VEGA
VEGA A100 GPU cluster is a cost-effective platform for quantum code development
Multi-GPU Qubit simulator with pennylane lightning.gpu in TRUBA
Multi-GPU scaling of Pennylane Quantum Simulator for machine learning applications
OpenKIM + LAMMPS + Apptainer in Carbon tutorial
Running OpenKIM enabled LAMMPS via apptainer in Carbon
A singularity container for LAMMPS with NVHPC from scratch (unsecure root method)
Building a custom LAMMPS singularity container using "singularity flow".
Beginner's notes on running Quantum Espresso and NVIDIA Singularity container
Quantum Espresso Singularity image
Modifying NVHPC/22.7 module for openmpi4 in VEGA
User side modulefiles with lmod and NVHPC module with openmpi4 instead of openmpi3
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Using Singularity for Quantum Espresso
Singularity Slurm script for Quantum Espresso
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Updated list of environment variables set by slurm
Updated list of Slurm variables.
(QE 7.1 pw.x): real_space flag and GPU
Is it a good idea to turn on real_space when using GPU?
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How to collect GPU/CPU profiling data using NVHPC SDK in an HPC environment
How to profile GPU applications using NVIDIA HPC (2022 version)