[QE-users] cp.x parallel run

[Riccardo Bertossa]

I always do cp calculation with any number of mpi processes without any 
issue! What is your input? How do you run the calculation? Did you 
follow the user's guide?


all the best,


Riccardo Bertossa, PhD student at SISSA

Il 06/05/20 12:09, Zahra Nourbakhsh ha scritto:
> Dear all,
>
> I would like to do molecular-dynamics calculations using cp.x command, 
> but I have faced with a strange issue. I found that in cp.x 
> calculations, the number of requested cores has to be equal to the 
> number of system molecules!
>
> For example, if I have 32 (or 64) H2O molecules, I have to run cp.x 
> with "-n 32 (or -n 64)". But for other qe commands, such as pw.x, I 
> can do parallel calculations on as many nodes/cores as I want/need.
>
> I would like to know that is this a usual feature of cp calculations? 
> If so, does anyone know if it exists in all md packages like cp2k?
> Is there any way for me to solve this problem in qe package?
>
> Yours sincerely,
> Zara
>
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