[Pw_forum] how to expolit the parallelism
paolo.giannozzi at uniud.it
Thu Apr 24 04:33:58 CEST 2014
On Sat, 2014-04-19 at 16:47 +0100, Davide Tiana wrote:
> Looking on the output I can only have the dense one:
> Dense grid: 1142409 G-vectors FFT dimensions: ( 108, 108, 192)
> how can I know the smooth dimensions?
if you do not specify ecutrho > 4*ecutwfc, Smooth grid = Dense grid
> 2) band parallelisation:
> is it worthy?
currently no, unless you run exact exchange calculations
> I think here the number I've to look is, for instance, 56
> Kohn-Sham Wavefunctions 1.03 Mb ( 1201, 56)
during iterative diagonalization you have 2 to 4 times that value,
which is anyway small
> probably more important is it alternative and better to ntg or it can
> be combined with it?
it can be in principle combined, but it is not worth for so few bands
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
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