Matthias Krack

dbt_unittest fails on Darwin arm64

19

`dbt_unittest.ssmp` fails on Darwin arm64 (Apple M1, Monterey 12.4, Homebrew GCC 11.3.0_1) with ``` (lldb) target create "exe/Darwin-aarch64/dbt_unittest.ssmp" Current executable set to '/Users/krack/github/mkrack/cp2k/exe/Darwin-aarch64/dbt_unittest.ssmp' (arm64). (lldb) run Process 33819 launched: '/Users/krack/github/mkrack/cp2k/exe/Darwin-aarch64/dbt_unittest.ssmp'...

Failing test with GCC 12 and OpenBLAS 0.3.20 (zgemv_n_4.c)

1

The test `SIRIUS/regtest-1/He-full-potential.inp` gives with GCC 12.1 and OpenBLAS 0.3.20 the following SIGSEGV error in the routine `zgemv_n_4.c:499` ``` [get_singular_components] smallest eigen-value of the singular components: 0.0013665705096840 [diag_full_potential_first_variation_davidson] step: 0,...

Building CP2K with GCC 13.1.0 and MPICH 4.2.1

12

CP2K builds fine with GCC 13.1.0 and MPICH 4.1.2. The following regression test is clean except for the following `FE_DIVBYZERO` error in `grid_unittest` ``` /home/krack/github/mkrack/cp2k/regtesting/Linux-gnu-x86_64/psmp/TEST-Linux-gnu-x86_64-psmp-2023-07-10_16-16-56/UNIT/grid_unittest/grid_unittest.out Task: /home/krack/github/mkrack/cp2k/src/grid/sample_tasks/ortho_density_l0000.task Integrate PGF-CPU Cycles:...

Switch toolchain to new Intel Fortran compiler ifx (ifort -> ifx)

4

This PR serves to reproduce the current problems in compiling CP2K with ifx 2024.1, namely the termination with an internal compiler error in pw_methods.F.

After building CP2K using the arch file `Linux-amd-x86_64.ssmp` ``` source /opt/AMD/setenv_AOCC.sh source ./Linux-amd-x86_64.ssmp make -j ARCH=Linux-amd-x86_64 VERSION=ssmp test ``` successfully with the AMD AOCC compiler `(AMD clang version 17.0.6 (CLANG:...