I have tried running a NEB-TS calculation in orca with
%pal nprocs 32, but I get an error saying
Parallel child processes not implemented yet. However, when I use
nprocs 15, the calculation runs smoothly.
I use ORCA 4.2.1 on Windows 10 and I use the input code below. Does anyone know how I can use all 32? Thank you!
! B3LYP 6-311++G** tightSCF NEB-TS FREQ %scf MaxIter 300000 end %pal nprocs 32 end %base "set1" %NEB NEB_END_XYZFILE "set1_end.xyz" END