[Wien] Error while running SCF with k-point parallelization

[Peter Blaha]

Your machines file is wrong.

>     granularity:1
>     1:gorina1                         # this is a correct line for k-parallel. However, you need at least 2 such lines to run in parallel on 2 cores. 
>     lapw0:gorina1:32                  # runs lapw0 in mpi-mode !!! on 32 cores !!!???
>     dstart:gorina1:1                  # This runs dstart in "parallel" on ONE core ???
>     lapw1:gorina1:8                   # THIS line is not allowed and causes the error.

Please consult the UG.

> 
> 
> Then with "*testpara_lapw*" the output is:
> 
> 
>     #####################################################
>     #                     TESTPARA                      #
>     #####################################################
>     Test: LAPW1 in parallel mode (using .machines)
>     Granularity set to 1
>     Extrafine unset
>     weights: 1 lapw1 lapw2
>     sumw: 1
>     k-points: 47
>     @: Expression Syntax.
> 
> 
> 
> Then I use "*run_lapw -p*".
> The calculation fails with the following error message:
> 
> 
>       LAPW0 END
>     [1]    Done                          mpirun -np 32 -machinefile
>     .machine0 /nfs/student/abhijit/software/wien2k/lapw0_mpi lapw0.def
>      >> .time00
>     @: Expression Syntax.
>     grep: *scf1*: No such file or directory
>      >   stop error
> 
> 
> The "@: Expression Syntax." looks like an error in processing one of the 
> involved csh-script. The current version of tcsh in my system is "tcsh 
> 6.20.00 (Astron) 2016-11-24".
> To me it looks like an error in the script. However, I do not know what 
> needs to be fixed.
> 
> Best wishes,
> 
> Abhijit
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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