[CP2K-user] [CP2K:13739] segfault with intel compiler

[Krack Matthias (PSI)]

Hi Bartek

Your input runs for me. A reason for weird segmentation faults is often a too small stack size. Check your stack size limit with (bash) “ulimit –s”. If it shows an integer value then try to set it to unlimited with “ulimit –s unlimited”, since I can reproduce your SIGSEGV after applying ”ulimit –s 100000”.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of sbart
Sent: Freitag, 7. August 2020 21:37
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:13739] segfault with intel compiler

Hi Matthias,

Yes, of course - see the sttachment. As a matter of fact any other input I have tried crashes cp2k at the same place.

In the meantime I have tried linking against different fft library, compile a single threaded version (without -fopenmp) and different MKL threads - no difference. I am now trying compiling on a different cluster - will let you know

Cheers,
Bartek
On Friday, August 7, 2020 at 4:29:30 PM UTC+2 Matthias Krack wrote:
Hi Bartek

Could you provide the input which shows the error?

Best

Matthias

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

Hello,

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<http://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,
Bartek
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