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

[Jerry Tanoury]

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 <alfio.... 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/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/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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