[lammps-users] GPU Error with User Packages

Dear Lammps users,

We installed LAMMPS GPU (12.12.2018) on a cray machine, using cmake. The GPU LAMMPS works with scripts in the example folder. It also works for scripts without using user-misc related commands. But when we try to run the script with “dihedral_style fourier” (which comes with user-misc package), it gives the error as shown below,

_pmiu_daemon(SIGCHLD): [NID 00002] [c0-0c0s0n2] [Thu Feb 11 22:43:37 2021] PE RANK 11 exit signal Illegal instruction

A previous mail regarding a similar issue (Re: [lammps-users] Lammps gpu error on cray XC40 (sandia.gov)) on a cray machine talks about something similar. However, I couldn’t find a follow-up thread for this issue.

Was anyone able to successfully run USER packages with GPU in cray machine? Should we customize the installation somehow in order to use these commands?

three comments:

  • this has nothing to do with the GPU, since dihedral styles are not part of the GPU package and have no GPU acceleration
  • the illegal instruction error means that either you have a damaged executable, a corrupted file system, or inconsistent compiler/hardware settings, e.g. you have compiled on a different kind of CPU than what you are running on and asked the compiler to optimize for the host CPU where you compiled. all of these are local setup issues and something that you have to work with your local system admins to debug to resolve.
  • if this would be an error within LAMMPS, we would first need to know whether it can be reproduced with the latest development version of LAMMPS (either patch release 10Feb2021 or the current git master).