[CP2K-user] compile CP2K 7.1 and libint 2.6, executable file can not run

[yumin yang]

Hi
Thanks for your suggestion.

在 2020年1月27日星期一 UTC+8下午9:00:21，Stanislav Šimko写道：
>
> not a developer here and I didn't check the documentation, but from top of 
> my head, I think that libint 2.6 is not really compatible with the current 
> cp2k. Just build the new libint version with the provided toolchain, unless 
> you have a specific reason to use the old libint version. Also, I suggest 
> to use (the supported version of) GCC compiler instead of the intel ones 
> (just a personal experience, with a lot of headaches and problems building 
> CP2K with intel compilers & MKL).
>
> On Monday, January 27, 2020 at 6:10:58 AM UTC+1, yumin yang wrote:
>>
>> Hi
>>
>> I compiled CP2K 7.1 and libint 2.6, but popt file can not run.
>> I followed this tutorials : 
>> https://xconfigure.readthedocs.io/en/latest/cp2k/ and I used Intel 
>> compiler
>> The compilations of libxsmm, libxc, elpa are fine,except libint.
>>
>> After run make -j and make check, there is no error or warning. But make 
>> install given some warnings
>>
>> ld: Warning: alignment 32 of symbol `libint2_build_eri' in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o) is smaller than 
>> 64 in libint_f.o
>> ld: Warning: alignment 32 of symbol `libint2_build_eri1' in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o) is smaller than 
>> 64 in libint_f.o
>> ld: Warning: alignment 32 of symbol `libint2_build_3eri' in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o) is smaller than 
>> 64 in libint_f.o
>> ld: Warning: alignment 32 of symbol `libint2_build_3eri1' in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o) is smaller than 
>> 64 in libint_f.o
>> ld: Warning: alignment 32 of symbol `libint2_build_2eri' in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o) is smaller than 
>> 64 in libint_f.o
>> ld: Warning: size of symbol `libint2_build_2eri' changed from 392 in 
>> libint_f.o to 648 in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o)
>> ld: Warning: alignment 32 of symbol `libint2_build_2eri1' in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o) is smaller than 
>> 64 in libint_f.o
>> ld: Warning: size of symbol `libint2_build_2eri1' changed from 288 in 
>> libint_f.o to 512 in 
>> /opt/cp2k/libint/lib/.libs/libint2.a(libint2_static_init.o)
>>
>> When compiling CP2K, if I add LIBINTROOT, it will give some warnings
>>
>> ld: Warning: alignment 32 of symbol `libint2_build_3eri' in 
>> /opt/cp2k/libint/default-hsw/lib/libint2.a(libint2_static_init.o) is 
>> smaller than 64 in 
>> /opt/cp2k/cp2k/lib/Linux-x86-64-intelx/popt/libcp2kmain.a(libint_wrapper.o)
>> ld: Warning: alignment 32 of symbol `libint2_build_2eri' in 
>> /opt/cp2k/libint/default-hsw/lib/libint2.a(libint2_static_init.o) is 
>> smaller than 64 in 
>> /opt/cp2k/cp2k/lib/Linux-x86-64-intelx/popt/libcp2kmain.a(libint_wrapper.o)
>> ld: Warning: alignment 32 of symbol `libint2_build_3eri' in 
>> /opt/cp2k/libint/default-hsw/lib/libint2.a(libint2_static_init.o) is 
>> smaller than 64 in 
>> /opt/cp2k/cp2k/lib/Linux-x86-64-intelx/popt/libcp2kmain.a(libint_wrapper.o)
>> ld: Warning: alignment 32 of symbol `libint2_build_2eri' in 
>> /opt/cp2k/libint/default-hsw/lib/libint2.a(libint2_static_init.o) is 
>> smaller than 64 in 
>> /opt/cp2k/cp2k/lib/Linux-x86-64-intelx/popt/libcp2kmain.a(libint_wrapper.o)
>>
>> And if I ignore the warnings and continuously run mpirun -n 4 popt ..., 
>> the program crash, not give any information and not exit.
>> If not add libint , the program run perfectly.
>>
>> How to solve this problem?
>>
>> Best wishes
>> Eric
>>
>
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