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

[Jan Doumont]

Dear Ecker Márquez,

I believe that 'libiomp5.so' is Intel's version of the OMP library. At 
least on my system it is located in the '/opt/intel/oneapi' directory.

Since you compiled WIEN2k with gfortran, possibly this executable was 
compiled on another system with ifort and the required libraries are not 
available on this system?

You should probably recompile 'energyrbz' (run 'make' in 
$WIENROOT/SRC_trig and copy resulting executables to $WIENROOT). Make 
sure the Makefile is up to date 'gfortran' is called and not 'ifort'. 
Alternatively, and probably safer, recompile everything using siteconfig 
to make sure you have consistent versions for all executables. Check the 
'compile.msg' logs in the SRC_* directories to make sure there were no 
errors.

Kind regards,
Jan Doumont

On 04/09/2023 21:20, Marco Polo Jimenez wrote:
>
> 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.dayfileor STDOUTfiles. 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.errorin which appeared the 
> message “**  Error in Parallel HF”, also in hf_1.errorand 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.dayfileor 
> STDOUTfiles. 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 STDOUTfile:
>
>
> /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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