ld: warning: alignment 32 of symbol is smaller than 64 ...

[iamid0]

ld: warning: alignment 32 of symbol libint2_build_3eri' in /opt/apps/libint/intel-hsw/lib/libint2.a(libint2_static_init.o) is smaller than 64 in /opt/apps/cp2k/lib/Linux-x86-64-intelx/psmp/libcp2kmain.a(libint_wrapper.o) ld: warning: alignment 32 of symbollibint2_build_2eri' in /opt/apps/libint/intel-hsw/lib/libint2.a(libint2_static_init.o) is smaller than 64 in /opt/apps/cp2k/lib/Linux-x86-64-intelx/psmp/libcp2kmain.a(libint_wrapper.o) ld: warning: alignment 32 of symbol libint2_build_3eri' in /opt/apps/libint/intel-hsw/lib/libint2.a(libint2_static_init.o) is smaller than 64 in /opt/apps/cp2k/lib/Linux-x86-64-intelx/psmp/libcp2kmain.a(libint_wrapper.o) ld: warning: alignment 32 of symbollibint2_build_2eri' in /opt/apps/libint/intel-hsw/lib/libint2.a(libint2_static_init.o) is smaller than 64 in /opt/apps/cp2k/lib/Linux-x86-64-intelx/psmp/libcp2kmain.a(libint_wrapper.o)

Tried to compile cp2k v7.1.0 with intel compilers by following [https://github.com/hfp/xconfigure/tree/master/config/cp2k], but I got the above warnings.

I have the E3-1231 v3 @ 3.40GHz installed on my server. Therefore I switched from all configure-XXX-skx-YY.sh files to configure-XXX-hsw-YY.sh scripts. And I dropped AVX in the make command.

The make test reports 1 FAILED, and 388 WRONG results.

The test errors look like the following:

relative error : 1.53237643e-02 > numerical tolerance = 1.0E-14 relative error : 2.10752261e-02 > numerical tolerance = 1.0E-14 relative error : 1.86119918e-01 > numerical tolerance = 1.0E-14 relative error : 5.14171374e-02 > numerical tolerance = 9e-14 relative error : 7.41726924e-02 > numerical tolerance = 1e-14 relative error : 1.08071772e-02 > numerical tolerance = 8.0E-13 relative error : 9.76937247e-03 > numerical tolerance = 1.0E-14 relative error : 2.28318315e-03 > numerical tolerance = 1e-04 relative error : 4.75900254e-03 > numerical tolerance = 2e-13 relative error : 9.80639405e-13 > numerical tolerance = 8e-13 Singularity> cat error_summary | grep 'relative error' | wc -l 388 Singularity>

Should I use all the skx scripts?

On another server with 8280L CPU, use all skx scripts, then make test reports only 1 FAILED.

In both cases, CentOS 8.2, intel 2020u1.

In both cases, the failed output is this one,

=================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 721729 RUNNING AT lab-itc = KILLED BY SIGNAL: 11 (Segmentation fault)

=================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 1 PID 721730 RUNNING AT lab-itc = KILLED BY SIGNAL: 9 (Killed)

"QS/regtest-rel/Hg_rel.inp.out" line 163 of 163 --100%-- col 1

I have checked these limit settings before invoke make test.

ulimit -d unlimited ulimit -m unlimited ulimit -s unlimited ulimit -t unlimited ulimit -v unlimited

[hfp]

Thank you for your report. Feel free to return an issue. The project is not much advanced wrt CP2K and other applications. I want to confirm: it's still in use/focus wrt CP2K.