libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5

[Alfio Lazzaro]

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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