NWChem jobs can be submitted to the queue with the following command:
jsub -np 2 nw <input file>
Important: NWChem jobs need always at least two processors to run (serial runs with only one processor crash due to MPI issues)
For example, submitting an input file co2_pbe0_tzvp_opt.nw:
jsub -np 6 nw co2_pbe0_tzvp_opt.nw
The output file would be c02_pbe0_tzvp_opt.nwo.
Check optimization progress:
grep '@' filename.nwo
Further tips and tricks
Start a geometry optimization with a Hessian from previous frequency calculation
- The Hessian (oldjob.hess) can be e.g. from previous optimization+frequency job with lower level of theory.
- Create a new input file newjob.nw
- Starting coordinates in the new input file should match the geometry where the previous Hessian was calculated.
- Copy the Hessian oldjob.hess to a new name newjob.hess
- Include the directive "inhess 2" in the driver block and submit the job: