flare
jon/cpp
Installation
Tutorials
Prepare your data
Training a Gaussian Process from an AIMD Run
On-the-fly aluminum potential
On-the-fly training using ASE
After Training
Compile LAMMPS with MGP Pair Style
Code Documentation
C++ Extension
Frequently Asked Questions
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Tutorials
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Tutorials
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Prepare your data
VASP data
Data from Quantum Espresso, LAMMPS, etc.
Try building GP from data
Training a Gaussian Process from an AIMD Run
Roadmap Figure
Step 1: Setting up a Gaussian Process Object
Step 2 (Optional): Extracting the Frames from a previous AIMD Run
Step 3: Training your Gaussian Process
Pre-Training arguments
On-the-fly aluminum potential
Step 1: Set up a GP Model
Step 2: Set up DFT Calculator
Step 3: Set up OTF MD Training Engine
Step 4: Launch the OTF Training
On-the-fly training using ASE
Step 1: Set up supercell with ASE
Step 2: Set up FLARE calculator
Optional
Step 3: Set up DFT calculator
Optional: alternatively, set up Quantum Espresso calculator
Step 4: Set up On-The-Fly MD engine
After Training
Parse OTF log file
Construct GP model from log file
Map the GP force field & Dump LAMMPS coefficient file
Run LAMMPS with MGP pair style
Compile LAMMPS with MGP Pair Style
MPI
Compiling
Running
MPI+OpenMP through Kokkos
Compiling
Running
MPI+CUDA through Kokkos
Compiling
Running
Notes on Newton (only relevant with Kokkos)
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