LAMMPS with OpenMP

Do I need to load the openmpi module when I run lammps with omp package on supercomputers?

Please note: OpenMPI != OpenMP !!

Whether you need to load the OpenMPI module depends on which MPI library was used to compile LAMMPS with.

Similarly, OpenMP support has to be enabled in the compiler and the OPENMP package has to be enabled/installed to be able to use it when configuring LAMMPS and compiling it. How to do that depends on which build system and which settings you have used to compile LAMMPS and what your OS environment provides (or which environment modules you have loaded).

All of that is very specific to how you have compiled LAMMPS and what you did before, so you yourself are in the best position to answer your question.

Please also note that there are detailed explanations of everything that is not specific to a specific machine in the LAMMPS manual. For the remainder you have to refer to the (online) documentation of your respective supercomputer or contact their support staff.

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