Help with Intel compilation

[Barry Moore]

Alfio,

With 2 ranks, there is less failures 8 (down from 26) but more wrong 
results 16 (up from 8).

- Barry

On Friday, February 2, 2018 at 4:48:51 PM UTC-5, Barry Moore wrote:
>
> Alfio,
>
> I will try that. I also would like to see if I can build a working cp2k 
> 5.1 install with Intel compilers, as well as the toolchain style builds w/ 
> 4.1 and 5.1.
>
> By the way, the trick to getting this to run fast was removing libint. A 
> lot of other QM packages are using that code with good speedups, but the 
> recommendations/defaults in CP2K don't seem to yield good performance at 
> our center.
>
> - Barry
>
> On Friday, February 2, 2018 at 3:55:43 AM UTC-5, Alfio Lazzaro wrote:
>>
>> Oh yes, the situation is definitely better... 
>> Concerning the wrong results, I noticed that you are using 12 ranks in 
>> your regtest (is this correct?). Some of the tests have references that 
>> depend on the number of ranks (usually we set it to 2 or 4 ranks), 
>> therefore I assume that if your run with 2 ranks the problem will go away. 
>> Could you test it? Then, there are only *primary* 4 tests that are failing. 
>> At this point, I don't know where the problem is, but likely it is an 
>> effect of the 12 ranks...
>>
>> Alfio
>>
>>
>> Il giorno venerdì 2 febbraio 2018 01:39:13 UTC+1, Barry Moore ha scritto:
>>>
>>> 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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