Help with Intel compilation

[Alfio Lazzaro]

Hello Barry,
The arch you are using (Linux-x86-64-intel-mic.psmp) is pretty old and 
messy (it refers to Intel KNC with offload mode). Sorry about that, I will 
update it for the next release.
Now, we do test CP2K with Intel compiler in our 
dashboard: https://dashboard.cp2k.org/
For instance, this test

http://cp2k-www.epcc.ed.ac.uk/phi/popt/regtest-0

has an arch file (see on top of the log). We test ICC version 17.0.4, which 
is pretty outdated now. 
It can be that there are some bugs in the newer ICC version (we have seen 
this in the past). I would suggest you use the arch file from the 
dashboard, set -O0 mode, and try to run the regtests. Intel people told us 
to use "-fp-model precise" can be useful as well... 

Alfio


Il giorno lunedì 29 gennaio 2018 16:15:24 UTC+1, Barry Moore ha scritto:
>
> Hello All,
>
> I will preface this by stating I am not a CP2K user. I support CP2K users.
>
> I have compiled CP2K a few times using the toolchain style with all of the
> plugins (4.1, 5.1 w/ Intel MKL 2017.1.132). I have found that if I use 
> Intel
> MKL 2017.3.196 neither version 4.1 nor 5.1 passes regression tests. 
> Anyway, recently a
> student showed me some scaling plots and they are atrocious. I need to
> reconcile this because the major users at our center are all using CP2K 
> and I
> am basically throwing away computer time on one of our busiest resources.
>
> So, I built an arch file starting from Linux-x86-64-intel-mic.psmp 
> (`h2p.psmp`
> attached). I ignored ACC & MIC stuff and tried to simplify the MKL section.
>  I installed libxc and libint by modifying the toolchain scripts
> (scripts attached). Finally, I attach the regression log
> (`cp2k-regtest-5.1.log`). Any help is appreciated.
>
> Thanks,
>
> Barry
>
>
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