compile CP2K 7.1 and libint 2.6, executable file can not run

[yumin yang]

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

[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).

[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：

[Phuong Nguyen]

Hi, I had the same problem with libint-2.6.0 when compiling with Intel compilers.

The problem seems to be solved when I use CXXFLAGS="-std=c++0x". Beside, make sure you not use '-align' for CXXFLAGS.

Regards,

Phuong