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.