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

[Jerry Tanoury]

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 <jerryt... 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 <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/l
>>>>> ibcp2kmain.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/l
>>>>> ibcp2kmain.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/l
>>>>> ibcp2kmain.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/l
>>>>> ibcp2kmain.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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