Dear Pengju,
on possibility is to use pools, in order to distribute k-points on more
CPUs. I always set iverbosity=1 to see some output as the calculation
is running (I suffer of empty-output-phobia).
To get an idea of the computational cost: I have calculated a complicated
silicate mineral with 88 atoms in the unit cell. 4 special k-points. The
calculation took 1 day on 16 CPUs.
Davide
On 01/-10/-28163 08:59 PM, Ren PJ wrote:
> Dear all,
> I'm using gipaw to calculate NMR of a system contain more than 100
> atoms, but the first k point haven't been done after more than 40
> hours. It's so slow for me.
> Here is my input:
> &inputgipaw
> job =nmr'
> prefix =pw'
> tmp_dir =./tmp/'
> isolve =
> conv_threshold
-10
> iverbosity =
> q_gipaw = .01
> spline_ps =true.
> use_nmr_macroscopic_shape =true.
> nmr_macroscopic_shape =.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.6667
> /
> Can anyone figure me out how to improve this?
> PS. My computer is 8 core cpu, and gipaw and QE is compiled with intel
> mkl lib.
> Thanks very much!
>
> Pengju Ren
>
> Dalian Institute of Chemical Physics,
> Chinese Academy of Science
>
