Use of MPI in ORCA

[Priyam Kumar De]

I am trying to run ORCA using multiple processor while running Newton-X for surface hopping. I got this error in the orca output - 

This version of Spack (openmpi ~legacylaunchers schedulers=slurm)

is installed without the mpiexec/mpirun commands to prevent

unintended performance issues. See https://github.com/spack/spack/pull/10340

for more details.

I am submitting this job using Slurm. 

However, when I am running without %pal option in orca, the dynamics runs. 

I also tried to use wrapper file for orca job submission, but I am not sure where to make changes in Newton-X file to use the wrapper file. 

Thanks,

Priyam