[Wien] Getting "Segmentation fault / execvp" error when running WIEN2k_23.2 in parallel

[Peter Blaha]

I do not know from where you have this script which generates .machines.
I cannot debug it just by looking .....
In any case, the resulting   .machines file is probably not what you want.

> 
> I believe both of fftw and WIEN2k were compiled with the same intel 
> compilers, but I've attached my WIEN2k options in the second email. I’ve 
> tried using different “CORES_PER_NODE” settings (16, 64) to either match 
> the number of cores per node I request or the number of total cores per 
> node, but the error is still the same, and running x lapw0 followed by x 
> lapw1 -p in my job script leads to:
> 
> 
>   LAPW0 END
> 
> forrtl: No such file or directory
> 
> forrtl: severe (28): CLOSE error, unit 200, file "Unknown"
> 
> Image              PC                Routine            Line        Source
> 
> lapw1_mpi          00000000004DCBAB  Unknown               Unknown  Unknown
> 
> lapw1_mpi          00000000004CED9F  Unknown               Unknown  Unknown
> 
> lapw1_mpi          000000000045DEE3  inilpw_                   264  inilpw.f
> 
> lapw1_mpi          0000000000462050  MAIN__                     48  
> lapw1_tmp_.F
> 
> lapw1_mpi          0000000000408362  Unknown               Unknown  Unknown
> 
> libc-2.28.so <http://libc-2.28.so/>       0000147E06BC9CF3  
> __libc_start_main     Unknown  Unknown
> 
> lapw1_mpi          000000000040826E  Unknown               Unknown  Unknown
> 
> srun: error: c306-005: task 0: Exited with exit code 28
> 
> forrtl: No such file or directory
> 
> forrtl: severe (28): CLOSE error, unit 200, file "Unknown"
> 
> 
This error happens at the following close line:

       if(.not.readHinv) then
          inquire(unit=200, opened=Hinv_open)
          if(Hinv_open) then
                close(unit=200, status='DELETE')
          endif
       endif

It is explicitly coded that it should come to the close statement ONLY 
when the file is opened.
Is there no more recent ifort compiler on your system ??? Intels OneAPI 
??. I'm not sure, but search the wien2k mailing list about compiler 
errors of compilers_and_libraries_2020.1.217, I think there was a 
problem .....



-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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