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

Iain Bethune ibet... at epcc.ed.ac.uk
Mon Jun 15 11:56:20 UTC 2015

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: ibet... at epcc.ed.ac.uk
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> On 15 Jun 2015, at 12:08, Rolf David <rolf.d... at gmail.com> wrote:
> 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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