[Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation

[Marco Polo Jimenez]

Dear Professor Peter Blaha and list members,

I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3,
6.2.0-31-generic Linux Kernel, OpenMP and gfortran+openblas because
according to the user guide (section 11.1.1) FFTW3, ELPA and LIBXC will
most probably work only with gfortran and not with ifort.

When I installed WIEN2k there did not seem to be any errors and I was even
able to make some of the trial calculations in the user guide. I have
searched the mailing list, read the user guide and FAQ pages and I could
not find any answer.

I want to use calLa_Pre to calculate the lattice parameter of a structure
at a certain pressure. So after the volume optimization when I type
calLa_Pre in the terminal I get the error "calLa_Pre: error while loading
shared libraries: libiomp5.so: cannot open shared object file: No such file
or directory". What would be your suggestions to solve this problem?

By the way, when I made the volume optimization (constant a:b:c ratio) at
the start it appeared the message “Error in LAPW0” in lapw0.error file but
that did not stop the calculation, at the end the message had disappeared
and there were not more hints about an error in case.dayfile or STDOUT
files. In fact I could even plot the curve of energy versus volume.

I also want to calculate the band structure and DOS with a hybrid
functional and when I ran the hybrid calculation something similar happened
but this time with the file hf.error in which appeared the message “**
Error in Parallel HF”, also in hf_1.error and hf_2.error files appeared
“error in hf” but that did not stop the job and again does not seem to me
to be any other hint of an error in  case.dayfile or STDOUT files. Of
course all the error messages disappeared when the calculation finished and
also I can plot the band structure and DOS without problem. Are these
important errors that should make me think about recompiling WIEN2k or
could they be just ignored?

On the other hand, when I try to run the same hybrid calculation but
including SOC interaction, then it appears the next error in STDOUT file:

/home/hybriquantum12b/programas/WIEN2k-23.2/energyrbz: error while loading
shared libraries: libiomp5.so: cannot open shared object file: No such file
or directory

0.000u 0.000s 0:00.00 0.0%         0+0k 0+0io 0pf+0w

Error: command    /home/hybriquantum12b/programas/WIEN2k-23.2/energyrbz
energirbz.def failed

ENERGYRBZ END

At line 48 of file fermi_tmp.F (unit = 30, file =
‘insb_yswc_soc.energyhfso_rbz’)

Fortran runtime error : End of file



Error termination. Backtrace:

#0 0x149530623ad0 in ???

#1 0x149530624649 in ???

#2 0x1495306257f in ???

#3 0x1495308784ab in ???

#4 0x149530878a82 in ???

#5 0x149530875c08 in ???

#6 0x1495308799e8 in ???

#7 0x14953087b135 in ???

#8 0x560c14877216 in ???

#9 0x560c148a2c81 in ???

#10 0x560c148486ce in ???

#11 0x149530229d8f in __libc_start_call_main

               at ../sysdeps/nptl/libc_start_call_main.h:58

#12 0x149530229e3f in __libc_start_main_impl

               at ../csu/libc-start.c:392

#13 0x560c148486f4 in ???

#14 0xffffffffffffffff in ???



> stop error


As libiomp5.so is part of OpenMP then I tried to run again the calculation
but not in parallel (k-point parallelization) and in that case, although
the error “energyrbz: error while loading shared libraries: libiomp5.so:
cannot open shared object file: No such file or directory” continued
appearing (one time for every cycle), the calculation did not stop. What
can I do? Thanks in advance.

Best regards,

Ecker Márquez
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