[CP2K-user] [CP2K:13739] segfault with intel compiler
sbart
sba... at gmail.com
Sat Aug 8 19:25:05 UTC 2020
Hi Matthias,
Yes it works! I could have sworn that I have set it to unlimited...
Thanks a lot!
Bartek
On Saturday, August 8, 2020 at 12:24:57 PM UTC+2 Matthias Krack wrote:
> 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:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *
> sbart
> *Sent:* Freitag, 7. August 2020 21:37
> *To:* cp2k <c... 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 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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