Help with Intel compilation

[Barry Moore]

For reference, this didn't work. Same failures.

On Tuesday, January 30, 2018 at 12:54:29 PM UTC-5, Barry Moore wrote:
>
> 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 which is pretty outdated now.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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