[CP2K:9849] Re: Build failure on 32bit

[Michael Banck]

Hi,

On Mon, Jan 08, 2018 at 09:23:55AM -0800, Alfio Lazzaro wrote:
> CP2K and libint were compiled with different LIBINT_MAX_AM.
> 
> Indeed, I see that you are not setting any values for that. You should add 
> the flags"
> 
> -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5

I did that now, however, I am now seeing segfaults in the libint wrapper
(this is against libint-1.2.1), e.g. from
tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp:

 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     145

Thread 1 "cp2k.popt" received signal SIGSEGV, Segmentation fault.
0x0000000000000000 in ?? ()
(gdb) bt
#0  0x0000000000000000 in ?? ()
#1  0x00005555562c5028 in hfx_libint_wrapper::get_eris (n_d=0, n_c=1, n_b=0, n_a=1, lib=..., prim=..., p_work=..., a_mysize=...) at /home/mbanck/src/cp2k-5.1/src/hfx_libint_wrapper.F:218
#2  0x0000555556477ff6 in hfx_libint_interface::evaluate_eri_screen (lib=..., a=..., b=..., c=..., d=..., zeta_a=5484.6716999999999, zeta_b=15.539616000000001, zeta_c=5484.6716999999999, 
    zeta_d=15.539616000000001, n_a=0, n_b=1, n_c=0, n_d=1, max_val=0, potential_parameter=..., r1=0.065601679782445008, r2=0.065601679782445008, p_work=...)
    at /home/mbanck/src/cp2k-5.1/src/hfx_libint_interface.F:1388
#3  0x0000555555f161af in hfx_screening_methods::calc_screening_functions (qs_env=0x555558e6ac00, basis_parameter=..., lib=..., potential_parameter=..., coeffs_set=<not associated>, 
    coeffs_kind=<not associated>, coeffs_pgf=..., radii_pgf=..., max_set=4, max_pgf=6, n_threads=1, i_thread=0, p_work=...) at /home/mbanck/src/cp2k-5.1/src/hfx_screening_methods.F:424
#4  0x0000555555d35897 in hfx_energy_potential::integrate_four_center (qs_env=0x555558e6ac00, ks_matrix=..., energy=0x555558ea5ab0, rho_ao=..., hfx_section=0x555558db3360, para_env=0x555558dab5e0, 
    geometry_did_change=.TRUE., irep=1, distribute_fock_matrix=.TRUE., ispin=1, do_exx=<error reading variable: Cannot access memory at address 0x0>, 
    axk_x_data=<error reading variable: Location address is not set.>) at /home/mbanck/src/cp2k-5.1/src/hfx_energy_potential.F:838
#5  0x00005555558b8576 in hfx_admm_utils::hfx_ks_matrix (qs_env=0x555558e6ac00, matrix_ks=..., rho=0x555557b689f0, energy=0x555558ea5ab0, calculate_forces=.FALSE., just_energy=.FALSE., v_rspace_new=..., 
    v_tau_rspace=<not associated>) at /home/mbanck/src/cp2k-5.1/src/hfx_admm_utils.F:320


Michael