[CP2K:10047] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5

[Jerry Tanoury]

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 <alfio.... 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/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/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)
>>>>>>>
>>>>>>> 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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