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

[Alfio Lazzaro]

Hi Michael,
is there a log that I can see? We test CP2K against libint-1.1.6, I'm not 
sure, what's wrong there... There are also people reporting problem with 
libint is dynamically linked 
(see https://groups.google.com/d/msg/cp2k/qvJQpxU3hzc/GXVyaHhyCQAJ )

Alfio


Il giorno sabato 13 gennaio 2018 11:52:43 UTC+1, Michael Banck ha scritto:
>
> 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 
>
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