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

[Stanislav Šimko]

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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200127/18c18f74/attachment.htm>