NEB Calculations in NWChem

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Just Got Here
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I have been trying to run an NEB calculation on a remote HPC cluster in order to determine the minimum energy pathway of a reaction I am investigating, however I have no clue as to how to view the results of this calculation. Can anyone guide me on how to view the results of the calculation and how to restart an uncompleted NEB calculation that timed out due to exceeded wall time on the cluster?

Gets Around
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Make sure that you print the steps using print_shift, e.g.
[code]
neb
   stepsize 0.5 
xyz_path /jobs/test/neb/molecule.xyz
print_shift 1
maxiter 30
end
[\code]
When you run you get a bunch of multi-xyz files (can open with e.g. jmol) called jobname.nebpath_000001.xyz, jobname.nebpath_000002.xyz etc.

You can use these to restart the optimisation. xyz_path is used to read in an xyz file with starting geometries instead of setting the geometries using midgeom and endgeom. It can also be used to read in the last geometry from a failed run.

jobname.neb_epath will have the energies of all the trajectories (each xyz contains a trajectory)


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