[CP2K:10042] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5

[Alfio Lazzaro]

Hi Jerry,
That's a good news. BTW, how many ranks and threads are you using? The 
regtests references are for 2 ranks + 2 threads, therefore you can expect 
some wrong values (with somehow reasonable differences) if you use a 
different number of ranks/threads.

Alfio

Il giorno giovedì 1 marzo 2018 13:05:53 UTC+1, Jerry Tanoury ha scritto:
>
> Hi Alfio,
> I figured it out.  During the LIBINT build, configure was not reading my 
> values for libint-max-am and libderiv-max-am1.  When I removed all compiler 
> flags and configured with:
> --prefix=/cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4 
> CC=icc CXX=icpc --with-libint-max-am=6 --with-libderiv-max-am1=5 everything 
> worked as expected, and the CP2K build completed without warnings.  The 
> regtest gave 364 WRONG, but when I added "-fp-model source -fp-model 
> precise", and kept -O2 optimization level,  I got 12 WRONG 0 FAILED.  
> Replacing -O2 with -O0 (and keeping the -fp-model flags) gave 8 WRONG 0 
> FAILED.
>
> Best regards,
> Jerry 
>
> On Wed, Feb 28, 2018 at 10:42 AM, Jerry Tanoury <jerr... at gmail.com 
> <javascript:>> wrote:
>
>> Hi Alfio,
>> Thank you for the reply.  I tried your suggestion, but the warnings were 
>> still there.
>>
>> On further investigation, the problem seems to be from building 
>> libint-1.1.4 with Intel compilers.  When I use a GNU-built version of 
>> libint (GCC 4.8.5), I do not get the error.  I am running regtest now 
>> (getting several wrong results, but no runtime failures).  
>>
>> I am curious, how were the dependencies built for  
>> Linux-x86-64-intel.popt 
>> <https://dashboard.cp2k.org/archive/epcc-phi-popt/index.html> in the 
>> Dashboard.  Intel or GNU compilers?  I am using that arch file as my 
>> starting point.
>>
>> Best regards,
>> Jerry
>>
>> On Wed, Feb 28, 2018 at 2:55 AM, Alfio Lazzaro <alfi... at gmail.com 
>> <javascript:>> wrote:
>>
>>> Hi Jerry,
>>> OK, thanks for your clarification. Then I think the problem is that 
>>> LIBINT uses values starting at 0, while CP2K starts at 1.
>>> I mean, you have to use the following values to make things consistent:
>>>
>>> LIBINT: --with-libint-max-am=5 --with-libderiv-max-am1=4
>>> CP2K: -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5
>>>
>>> Alfio
>>>
>>>
>>> Il giorno mercoledì 28 febbraio 2018 01:21:34 UTC+1, Jerry Tanoury ha 
>>> scritto:
>>>>
>>>> Hi Alfio,
>>>> My mistake, I am using libint-1.1.4 (I accidentally wrote the version 
>>>> for libxc).
>>>> .
>>>> On Tuesday, February 27, 2018 at 5:21:41 PM UTC-5, Alfio Lazzaro wrote:
>>>>>
>>>>> Dear Jerry,
>>>>> As far as I know CP2K doesn't support libint-2...
>>>>>
>>>>> Alfio
>>>>>
>>>>>
>>>>>
>>>>> Il giorno martedì 27 febbraio 2018 19:46:25 UTC+1, Jerry Tanoury ha 
>>>>> scritto:
>>>>>>
>>>>>> Hi,
>>>>>> I am trying to build CP2K 5.1 with Intel compilers and MKL libs.  I 
>>>>>> am using ComposerXE 2017 update 5 (2017.5.239) with associated MKL libs, 
>>>>>> and MPI library parallel studio 2017.5.061.  My arch file is attached.  At 
>>>>>> the end of the build I get the following error:
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>>>>>> ld: ld: Warning: size of symbol `build_deriv1_eri' changed from 5000 
>>>>>> in 
>>>>>> /cluster/home/tanoury/CP2K/cp2k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
>>>>>> to 10368 in 
>>>>>> /cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4/lib/libderiv.a(init_libderiv.o)Warning: 
>>>>>> size of symbol `build_deriv1_eri' changed from 5000 in 
>>>>>> /cluster/home/tanoury/CP2K/cp2k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
>>>>>> to 10368 in 
>>>>>> /cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4/lib/libderiv.a(init_libderiv.o)
>>>>>>
>>>>>> ld: Warning: size of symbol `build_deriv1_eri' changed from 5000 in 
>>>>>> /cluster/home/tanoury/CP2K/cp2k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
>>>>>> to 10368 in 
>>>>>> /cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4/lib/libderiv.a(init_libderiv.o)
>>>>>> ld: ld: Warning: size of symbol `build_eri' changed from 10368 in 
>>>>>> /cluster/home/tanoury/CP2K/cp2k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
>>>>>> to 19208 in 
>>>>>> /cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4/lib/libint.a(init_libint.o)Warning: 
>>>>>> size of symbol `build_eri' changed from 10368 in 
>>>>>> /cluster/home/tanoury/CP2K/cp2k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
>>>>>> to 19208 in 
>>>>>> /cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4/lib/libint.a(init_libint.o)
>>>>>>
>>>>>> ld: Warning: size of symbol `build_eri' changed from 10368 in 
>>>>>> /cluster/home/tanoury/CP2K/cp2k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o) 
>>>>>> to 19208 in 
>>>>>> /cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4/lib/libint.a(init_libint.o)
>>>>>>
>>>>>> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>>>>>>
>>>>>> My build of libint-2.2.2 is: ../configure 
>>>>>> --prefix=/cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/libint-1.1.4 
>>>>>> --with-libint-max-am=6 --with-libderiv-max-am1=5 --with-cc="icc -O2 -xHost" 
>>>>>> --with-cc-optflags="-O2 -xHost" --with-cxx="icpc -O2 -xHost" 
>>>>>> --with-cxx-optflags="-O2 -xHost"
>>>>>>
>>>>>> I've read previous threads about matching the am and am1 values 
>>>>>> between the CP2K build and the libint build, which I have done.  I'm not 
>>>>>> sure what's going on here.  
>>>>>>
>>>>>> Thank you for the help,
>>>>>> Jerry
>>>>>>
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>>
>>
>
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