Problem using LAMMPS shared library in python

LAMMPS LAMMPS Development
1

Hello,

when I run “import lammps” in python, seems like it is imported successfully but when I subsequently run “lammps.lammps()” I’m getting the error: “Illegal instruction”

  • I compiled lammps version 24 March 2022
  • It is compiled using intel oneapi
  • python version: 3.9.7
  • I used “make install-python” to install the lammps module
  • The shared library “liblammps_mpi.so” is both in the lammps folder in the site-packages of python and in the src directory of lammps. I have also added the …/lammps/src to the path.

Any ideas what the problem is?

Thanks,
Siamak

2

That means when compiling LAMMPS either you were using compiler settings that were not suitable for your hardware, or one of the software packages you have installed was compiled/configured for a different hardware than you have. You can check for the former by trying to launch LAMMPS directly.

3

Thank you! yes you are right. I was using an HPC system an I was on an interactive job when compiling lammps. Does this mean I can only run lammps on that particular node that I compiled lammps with? (or other nodes that have similar CPU)?

4

You have to use compiler settings that are compatible with the lowest common denominator of the hardware you intend to use.

5

Thank you!