From 58dcf2b9e0d03adedd04b25633a909f367cd9722 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 6 Nov 2024 00:15:44 +0000 Subject: [PATCH] document limation Signed-off-by: Jinzhe Zeng --- doc/model/dpa2.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/doc/model/dpa2.md b/doc/model/dpa2.md index 27ffc1b14d..760785f2c3 100644 --- a/doc/model/dpa2.md +++ b/doc/model/dpa2.md @@ -18,6 +18,14 @@ If one runs LAMMPS with MPI, the customized OP library for the C++ interface sho If one runs LAMMPS with MPI and CUDA devices, it is recommended to compile the customized OP library for the C++ interface with a [CUDA-Aware MPI](https://developer.nvidia.com/mpi-solutions-gpus) library and CUDA, otherwise the communication between GPU cards falls back to the slower CPU implementation. +## Limiations of the JAX backend with LAMMPS {{ jax_icon }} + +When using the JAX backend, 2 or more MPI ranks are not supported. One must set `map` to `yes` using the [`atom_modify`](https://docs.lammps.org/atom_modify.html) command. + +```lammps +atom_modify map yes +``` + ## Data format DPA-2 supports both the [standard data format](../data/system.md) and the [mixed type data format](../data/system.md#mixed-type).