Building LAMMPS

Cyberteams TRECIS
1

Hello,

I am trying to build LAMMPS for Europa. I’m using the provided makefile for the Intel OneAPI environment with the OneAPI environment variables set using the setvars.sh script. Everything appears to compile fine, but when I try to run any test calculations I encounter MPI errors such as:

======================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 129321 RUNNING AT compute-2-1-2
= KILLED BY SIGNAL: 4 (Illegal instruction)
/======================================================

I’ve tried playing around with the MPI dependency in the makefile, but I haven’t had any success. And LAMMPS takes forever to build, so I figured it was best to ask for help.

In the meantime I’m using the Ganymede LAMMPS module. It is working well for my preliminary work, but the LAMMPS module is missing a few key packages that I need. It’s also build using a different MPI dependency from VASP, so I can’t use the two concurrently.

Anyway, help with the building LAMMPS would be greatly appreciated.
Thanks,

Patrick

2

Hi Patrick,

Which LAMMPS modules do you need for Europa? Happy to help you get things set up and we may be able to install it system-wide.

Georgia

Georgia Stuart, PhD
Research Scientist
Cyberinfrastructure Research Computing
UT Dallas

3

Hi Georgia,

Most immediately I would need the MANYBODY, MEAM, KSPACE, OPT, and PHONON packages.

The LAMMPS modules are (with the exception of a few libraries) entirely included in the install package and most don’t require any special instructions to build. So I’ve been using the option

make yes-most

Which includes all packages except those which have additional build requirements. This way if I decide I need another module down the line I won’t need to recompile.

4

Hi Patrick,

Sorry for the delay on this. I’ve got a LAMMPS RPM built for Europa with OpenMPI4. Do you specifically need intel?

Lets set up a time to chat about the build and the peculiarities of running LAMMPS on Europa. Here’s my scheduler so you can pick anytime you’re available next week: Georgia Stuart, PhD

Georgia