[CP2K:6632] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors

Alfio Lazzaro alfio.... at gmail.com
Mon Jun 15 12:08:35 UTC 2015

Hi Rolf,
I think for the small phase (and all remaining checks) you don't need to 
use any trick since there are less entries (2744 if I recall correctly...).


Il giorno lunedì 15 giugno 2015 13:08:36 UTC+2, Rolf David ha scritto:
> Hi again,
> The 'workaround' proposed by Alfio
> > cat no.wlm
>> batch_cmd() {
>> $@
>> }
>> Therefore you can use "-j 100 -w no".
>> Note that I have never tried such a case, so I'm not sure it will work 
>> out-of-the-box. Let me how it goes.
> worked well in my case. I was able to compile. And run tiny1 all of it. 
> And tiny2 in standard after.
> I'm moving on onto small1.
> Also I've compiled libgrid (on a compute node) and successfully integrated 
> into CP2K. Is there a "benchmark" to see the effect, I mean a file in the 
> tests-folder where people get difference without and with libgrid ?
> I run H2O-512.inp, but not noticeable difference. I run a test I had 
> (QM/MM with hybrid functional) and I didn't see noticeable effect (on short 
> tests), and in the readme it said about "Gaussian to Plane wave 
> transformations", so I assume a speed up in some routine in GPW (or even 
> GAPW no ?)
> Also, Iain said (
> https://groups.google.com/forum/#!searchin/cp2k/libgrid/cp2k/DU3KNkwM4as/8_bO8zjWZ0sJ) 
> and here again, it's performance-critical.
> So if I have a "working" benchmark, I can see if I miscompiled it (no 
> error in the out of the libgrid compilation), or maybe wrong compiler 
> option and subroutines affected:  integrate_v_rspace for example  ?
> Regards, 
> Rolf
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