Snap

LAMMPS LAMMPS Installation
1

i tried installing ML-SNAP package in lammps through cmake, but its not getting installed properly and am running into this error when i run some examples files from /snap

error:
Unrecognized compute style ‘sna/atom’ is part of the ML-SNAP package which is not enabled in this LAMMPS binary. (src/modify.cpp:1289), Last command: compute sna all sna/atom 1 0.99 363 6 1.3 1.0 r0 0 quadratic flag 0 bzeroflag 0

I ran this code from the source file /mylammps

cmake -S cmake -B build -D PKG_ML-SNAP=yes

and make from /mylammps/build folder

but after installation, when i used lmp_serial -h to verify if its installed, the installed packages space is empty

2

When you build LAMMPS with CMake the way you did, the LAMMPS executable is in the “build” folder under the name “lmp”. You can check its status by typing “./lmp -h” in the build folder.

When you run “lmp_serial -h” you are picking up some other LAMMPS executable, possibly one build with the traditional make build procedure and then either modified your PATH environment variable or copied it to a folder already listed in PATH.

A typical case of PEBCAC