Calculation goes off the rails with AVX-512 kernels #2029
Description
Hi,
I don't know if this issue belongs to https://github.com/cp2k/cp2k or here, but anyway, here goes:
I have built cp2k 6.1 using OpenBLAS 0.3.5 built with DYNAMIC_ARCH=1 (via spack), running on an avx-512 equipped skylake-x machine. For my testcase I'm using the "test A" from the PRACE benchmarking suite ( http://www.prace-ri.eu/UEABS/CP2K/CP2K_TestCaseA.tar.gz ). Unfortunately the result is that the calculation diverges almost immediately, the end of the output says
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 167.7 0.00331514 -16961.8835192894 -1.70E+04
2 OT SD 0.15E+00 49.1 7.4819E+14 ******************** 7.72E+15
3 OT SD 0.15E+00 47.9 1.2647E+97 ******************** 2.07E+80
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:866 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
Running on a non-AVX-512 machine all goes well, or by using OpenBLAS 0.2.20 from Ubuntu 18.04 package repos (without AVX-512 kernels).