LAMMPS package not enabled

Accelerated Computing NGC GPU Cloud Container: HPC
1

Hello, I am using the nvcr.io/hpc/lammps:29Oct2020 Docker container and ran into the following error when helping a user run their dataset:

ERROR: Unrecognized pair style 'meam/c' is part of the USER-MEAMC package which is not enabled in this LAMMPS binary. (src/force.cpp:279)

Is it possible to have this package enabled in the next update or help guide me on how to build my own Docker container with this package enabled?

Thank you!

2

Hi tahan,

Thanks for reaching out. USER-MEAMC package can be enabled by:

  1. Copying the Dockerfile found in /usr/src to a mounted directory
  2. Navigating to the LAMMPS RUN block on/near line 466
  3. Adding -DPKG_MEAMC=yes to the LAMMPS build flags
  4. Exiting the container and rebuilding using the Dockerfile just edited
    I hope this helps! We will investigate adding this package to future releases.

Thanks,

Jillian

3

Thank you, Jillian!

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