[CP2K:6639] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors

[Rolf David]

Hi, 

So my results:
With libgrid

FC_comp="ifort -free -fpp"

FCFLAGS="-O3 -axAVX -xSSE4.2 -funroll-loops"

& make -j 1 alone in a node (16 cores but only one used 1)


and then H2O-64.inp, 16 cores.

I go from 59 sec to 53 sec (10%) and from 56 to 55 sec (3%). So I guess it 
works.
Precious time won.

Thanks again.

Rolf


On Monday, June 15, 2015 at 1:56:27 PM UTC+2, IBethune wrote:
>
> Hi Rolf, 
>
> libgrid should affect the performance in calculate_rho_elec and 
> integrate_v_rspace.  For H2O-64 on low processor counts (e.g. 24) these 
> should take up >50% of the runtime.  Larger H2O-XXX tend to mask the effect 
> as the cubically scaling operations in OT tend to dominate. 
>
> - Iain 
>
> -- 
>
> Iain Bethune 
> Project Manager, EPCC 
>
> Email: ibe... at epcc.ed.ac.uk 
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