[CP2K-user] [CP2K:17219] number of CPUs in BAND calculation

[Geng Sun]

Dear CP2K users,

I have a question regarding to set up the BAND calculation.

I would like to run a NEB calculation with fixed initial and final structure, and both of them were optimized before interpolating the NEB band. In the end, I have N interpolated structures and 2 optimized structures (in total N+2 structures along the NEB band).



By reading the manual, I realized that I have to set NUMBER_OF_REPLICA as N+2 in the input file,

and if the NPROC_REP is M,  the total CPU number for the band calculation should be (N+2)*M.



However, since the two terminal structures (initial and final structure) had been optimized, will that be a waste of CPU time NUMBER_OF_REPLICA must be N+2 other than N?



I am newbie using CP2K for NEB calculation, please let me know if I misunderstood anything here.



Thank you very much.

Best,
Geng


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