Help with Intel compilation

[Barry Moore]

Alfio,

Thanks a lot for that tip, I am working on compiling/regtesting now. 
Fingers crossed.

I do think cleaning up the arch directory would be really helpful for 
administrators. 

Best,

Barry

On Tuesday, January 30, 2018 at 4:23:34 AM UTC-5, Alfio Lazzaro wrote:
>
> 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 which is pretty outdated now.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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