[Wien] MPI error

[Peter Blaha]

Your script is still wrong.
The .machines file should show:

lapw0:e0150:4

not
lapw0:e0150
:4

Therefore it tries to execute lapw0 instead of lapw0_mpi.
-----------
Anyway, the first thing is to make the sequential wien2k running. You 
claimed the WIENROOT is known in the batch job.
Please do:
ls -als $WIENROOT/lapw0

Does it have execute permission ?

If yes, execute lapw0 explicitly:

x lapw0

and a second time:

lapw0 lapw0.def


Am 11.04.2021 um 13:17 schrieb leila mollabashi:
> Dear Prof. Peter Blaha,
> 
> Thank you for your guides. You are right. I edited the script and added 
> “source ~/.bashrc, echo 'lapw0:'`hostname`' :'$nproc >> .machines” to it.
> 
> The crated .machines file is as follows:
> 
> lapw0:e0150
> 
> :4
> 
> 1:e0150:4
> 
> 1:e0150:4
> 
> granularity:1
> 
> extrafine:1
> 
> The slurm.out file is:
> 
> e0150
> 
> # .machines
> 
> bash: lapw0: command not found
> 
> real 0m0.001s
> 
> user 0m0.001s
> 
> sys 0m0.000s
> 
> grep: *scf1*: No such file or directory
> 
> grep: lapw2*.error: No such file or directory
> 
>>  stop error
> 
> When I used the following commands:
> 
> echo $WIENROOT
> which lapw0
> which lapw0_mpi
> 
> The following paths were printed:
> 
> /home/users/mollabashi/v19.2
> 
> /home/users/mollabashi/v19.2/lapw0
> 
> /home/users/mollabashi/v19.2/lapw0_mpi
> 
> But the error is still exists:
> 
> bash: lapw0: command not found
> 
> When I used your script in (faq page), one time the .machines file was 
> generated.
> 
> But it stopped due to an error.
> 
> test.scf1_1: No such file or directory.
> 
> grep: *scf1*: No such file or directory
> 
> FERMI - Error
> 
> When I loaded openmpi and ifort as well as icc in the script this error 
> appeared:
> 
>>SLURM_NTASKS_PER_NODE:  Undefined variable.
> 
> Every time after that the
> 
>>SLURM_NTASKS_PER_NODE:  Undefined variable
> 
>   error happened when I used your scripts without changing it. I have 
> tried several times even in a new directory with no positive effect.
> 
>>SLURM_NTASKS_PER_NODE:  Undefined variable.
> 
> Sincerely yours,
> 
> Leila Mollabashi
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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