how to restart a NEB

From NWChem

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Hi there,

I'm wondering what's the correct setup to restart a NEB calculation. I know for regular QM/MM you can simply leave the same input together with the newly generated rst file and simply resubmit it. But it seems for QM/MM NEB doing this is not working, since I kept getting the same information if 'grep gnorm':

neb: new gnorm=  0.23262467594687847     
neb: old gnorm0= 0.33496451437862013
neb: new gnorm= 0.18430148702206892
neb: old gnorm0= 0.23262467594687847

Can anyone tell me how to restart a QM/MM NEB calculation? Or is getting the same gnorm info again and again a normal thing?

Thank you!

Best,
Yue

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Can anyone suggest how to restart from a specific bead after a incomplete NEB calculation, e.g. the last cycle of NEB stops at the 7th bead so that I want to restart from the 6th bead restart file? Thank you!


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