Hello,<div><br></div><div>I am failing to get a working executable with the intel compiler. I am trying to use the minimal configuration from the arch subdirectory and building the psmp vesrion. The compilation completes without any error, and I am getting the cp2k.psmp binary, however it always segfaults at the very beginning:</div><div><br></div><div><div> SCF PARAMETERS         Density guess:                                   RESTART</div><div>                        --------------------------------------------------------</div><div>                        max_scf:                                             200</div><div>                        max_scf_history:                                       0</div><div>                        max_diis:                                              4</div><div>                        --------------------------------------------------------</div><div>                        eps_scf:                                        1.00E-06</div><div>                        eps_scf_history:                                0.00E+00</div><div>                        eps_diis:                                       1.00E-01</div><div>                        eps_eigval:                                     1.00E-05</div><div>                        --------------------------------------------------------</div><div>                        level_shift [a.u.]:                                 0.00</div><div>                        added MOs                                       200    0</div><div>                        --------------------------------------------------------</div><div>                        Mixing method:                            BROYDEN_MIXING</div><div>                                                charge density mixing in g-space</div><div>                        --------------------------------------------------------</div><div>                        Smear method:                                FERMI_DIRAC</div><div>                        Electronic temperature [K]:                        300.0</div><div>                        Electronic temperature [a.u.]:                  9.50E-04</div><div>                        Accuracy threshold:                             1.00E-10</div><div>                        --------------------------------------------------------</div><div>                        No outer SCF</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image              PC                Routine            Line        Source</div><div>cp2k.psmp          0000000009827643  Unknown               Unknown  Unknown</div><div>libpthread-2.30.s  00007F39A2BBD020  Unknown               Unknown  Unknown</div><div>cp2k.psmp          0000000002DDFA4A  cp_array_sort_mp_          42  cp_array_sort.F</div><div>cp2k.psmp          0000000002C6A5D4  pw_grids_mp_pw_gr        1817  pw_grids.F</div><div>cp2k.psmp          0000000002C606F8  pw_grids_mp_pw_gr         620  pw_grids.F</div><div>cp2k.psmp          0000000002C5FCD7  pw_grids_mp_pw_gr         427  pw_grids.F</div><div>cp2k.psmp          000000000163DAA0  pw_env_methods_mp         404  pw_env_methods.F</div><div>cp2k.psmp          0000000000CDCA97  qs_environment_me         248  qs_environment_methods.F</div><div>cp2k.psmp          0000000000CDAE46  qs_environment_me         156  qs_environment_methods.F</div><div>cp2k.psmp          00000000013813B7  qs_environment_mp        1596  qs_environment.F</div><div>cp2k.psmp          0000000001389570  qs_environment_mp         370  qs_environment.F</div><div>cp2k.psmp          0000000000A096A6  f77_interface_mp_         785  f77_interface.F</div><div>cp2k.psmp          0000000000652A8E  cp2k_runs_mp_run_         276  cp2k_runs.F</div><div>cp2k.psmp          0000000000643102  MAIN__                    335  cp2k.F</div><div>cp2k.psmp          0000000000642242  Unknown               Unknown  Unknown</div><div>libc-2.30.so       00007F39A22AFE0B  __libc_start_main     Unknown  Unknown</div><div>cp2k.psmp          000000000064212A  Unknown               Unknown  Unknown</div></div><div><br></div><div>This happens regardless of the number of nodes and mpi processes requested - even if I only run a single CPU job. The same input works well with the cp2k.ssmp binary from the github.</div><div><br></div><div>So far I have tried to drop -xHost parameter, and lower the optimization to -O0 - without success. </div><div><br></div><div>How can I trace where the problem is?</div><div><br></div><div>Thanks in advance,</div><div>Bartek</div>