<div dir="ltr">Hi Michael,<div>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 )</div><div> </div><div>Alfio</div><div> Il giorno sabato 13 gennaio 2018 11:52:43 UTC+1, Michael Banck ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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 </blockquote></div></div>