[CP2K:10053] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5

[Jerry Tanoury]

Thank you for all the help Alfio.



On Thu, Mar 1, 2018 at 8:12 AM, Alfio Lazzaro <alfio.... at gmail.com>
wrote:

> OK, looking at -O0, you can ignore the TMC/regtest_ana_post_proc (they are
> unstable with the number of ranks). Same for the QS/regtest-ot-1-vib and
> regtest-optbas/opt-1.inp.
> You can skip these tests by adding:
>
> -skipdirs TMC/regtest_ana_post_proc -skipdirs QS/regtest-ot-1-vib
>
> to your do_regtest command.
>
> For the remaining test, somehow you are using an old reference. For the
> CP2K dashboard (http://cp2k-www.epcc.ed.ac.uk/phi/popt/regtest-0 ) I see
> the following values:
>
> regtest-3-4/Al2003.inp ==> -202.455703790495818
>
> which very close to your value. Therefore I would conclude that -O0 build
> passes all tests.
> For the -O2, I see other 4 tests failing:
>
> Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
> Fist/regtest-1-4/water_atprop_ewald.inp
> Fist/regtest-4/ethene-no-restraint.inp
> Fist/regtest-4/ethene-no-restraint.inp
>
> The last 3 are off by small differences. The first one is not clear... I
> don't know if it is worth to investigate more... I would leave as it is...
>
> Alfio
>
>
> Il giorno giovedì 1 marzo 2018 13:45:54 UTC+1, Jerry Tanoury ha scritto:
>>
>> Here is how I run my regtests
>>
>> tools/regtesting/do_regtest -arch CP2K_allintel -version popt -nosvn
>> -nobuild -maxtasks 4.  Attached are the error files for the -O2
>> (error_summary-O2) and -O0 (error_summary-O0) optimizations, fyi.  And to
>> be explicitly clear, my FCFLAGS (for the -O2 build) were as follows:
>>
>> FCFLAGS  = $(DFLAGS) $(INCS) -O2 -fp-model source -fp-model precise -g
>> -traceback -fpp -free -xHost \
>>            -diag-disable $(DIAG_DISABLE)
>>
>>
>>
>>
>>
>> On Thu, Mar 1, 2018 at 7:10 AM, Alfio Lazzaro <alfi... at gmail.com>
>> wrote:
>>
>>> 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>
>>>> 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>
>>>>> 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/cp2
>>>>>>>>> k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o)
>>>>>>>>> to 10368 in /cluster/home/tanoury/CP2K/int
>>>>>>>>> elbuilt_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/cp2
>>>>>>>>> k-5.1/lib/CP2K_allintel/popt/libcp2kmain.a(hfx_libint_wrapper.o)
>>>>>>>>> to 19208 in /cluster/home/tanoury/CP2K/int
>>>>>>>>> elbuilt_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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