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

[Peter Blaha]

My guess would be that you link with a fftw which is compiled with 
gfortran, while wien2k is compiled with ifort (of the opposite or 
different compiler versions.....).

Or it was compiled with proper compilers, but the mpi was mixed (openmpi 
vs intelmpi, ...


You can also try to run only

x lapw0     (serial, so that you get proper vsp and vns files for lapw1)

x lapw1 -p    in mpi-mode. lapw1 does not link fftw (but scalapack and 
hopefully elpa).


Otherwise your report cannot be fully correct:

  You claim that you requested 2 cores for lapw0 and part of your email 
supports this .

However, I do not understand why the dayfile claims to have 4 cores in 
.machine0 ???

About the way wien2k launches mpi jobs: You can "see"  how it does it in 
the error logs:

srun -K -N1 -n2 -r0 /home1/08844/leebrian/wien2k/lapw0_mpi lapw0.def >> 
.time00

Your sysadmins can check this command and you can put this line in your 
submit script and test it.

PS: In any case, you request 4 nodes and in total 64 cores.

But with this .machines file you use only 2 cores in lapw0 and 16 in 
lapw1/2. This waists your cpu-hours.

Check the part of your script (wien2k_tasks... ????) that generates the 
.machines file.

PS: What is your CORES_PER_NODE setting ?

PPS: The message from L.Marks that you need a ":number" in the .machines 
file is not true. It is perfectly ok and the same to use   node:1   or 
only      node


Am 23.03.2023 um 19:14 schrieb Brian Lee:
>
> Hello WIEN2k users/developers,
>
>
> I am a graduate student at UT Austin in the MS&E program and would 
> like to test
>
> WIEN2k_23.2 using various parallelization schemes. When I try to run 
> “run_lapw -p” with the default MPI run command suggested during 
> siteconfig along with a .machines file/job script that requests 2 
> processors per lapw0 and/or 2 processors per kpt, I receive the 
> following error:
>
> /index.html

-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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