Help with Intel compilation

[Barry Moore]

Alfio,

I borrowed a Linux-x86-64-intel-mic.psmp which I know to be working 
somewhere else (we are regtesting that version now) for cp2k 4.1. It is 
definitely a lot better than before, but I still get some failures. I 
attach the arch file and error_summary. Any comments?

- Barry

On Thursday, February 1, 2018 at 4:21:18 PM UTC-5, Barry Moore wrote:
>
> 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 which is pretty outdated now.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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