[CP2K-user] [CP2K:13737] segfault with intel compiler

Krack Matthias (PSI) matthi... at psi.ch
Fri Aug 7 14:29:25 UTC 2020

Hi Bartek

Could you provide the input which shows the error?



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of sbart
Sent: Freitag, 7. August 2020 16:25
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13737] segfault with intel compiler


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:

 SCF PARAMETERS         Density guess:                                   RESTART
                        max_scf:                                             200
                        max_scf_history:                                       0
                        max_diis:                                              4
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        level_shift [a.u.]:                                 0.00
                        added MOs                                       200    0
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        No outer SCF
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
cp2k.psmp          0000000009827643  Unknown               Unknown  Unknown
libpthread-2.30.s  00007F39A2BBD020  Unknown               Unknown  Unknown
cp2k.psmp          0000000002DDFA4A  cp_array_sort_mp_          42  cp_array_sort.F
cp2k.psmp          0000000002C6A5D4  pw_grids_mp_pw_gr        1817  pw_grids.F
cp2k.psmp          0000000002C606F8  pw_grids_mp_pw_gr         620  pw_grids.F
cp2k.psmp          0000000002C5FCD7  pw_grids_mp_pw_gr         427  pw_grids.F
cp2k.psmp          000000000163DAA0  pw_env_methods_mp         404  pw_env_methods.F
cp2k.psmp          0000000000CDCA97  qs_environment_me         248  qs_environment_methods.F
cp2k.psmp          0000000000CDAE46  qs_environment_me         156  qs_environment_methods.F
cp2k.psmp          00000000013813B7  qs_environment_mp        1596  qs_environment.F
cp2k.psmp          0000000001389570  qs_environment_mp         370  qs_environment.F
cp2k.psmp          0000000000A096A6  f77_interface_mp_         785  f77_interface.F
cp2k.psmp          0000000000652A8E  cp2k_runs_mp_run_         276  cp2k_runs.F
cp2k.psmp          0000000000643102  MAIN__                    335  cp2k.F
cp2k.psmp          0000000000642242  Unknown               Unknown  Unknown
libc-2.30.so       00007F39A22AFE0B  __libc_start_main     Unknown  Unknown
cp2k.psmp          000000000064212A  Unknown               Unknown  Unknown

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.

So far I have tried to drop -xHost parameter, and lower the optimization to -O0 - without success.

How can I trace where the problem is?

Thanks in advance,
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