[Wien] lapw2 in parallel crashed

[Peter Blaha]

I've never tried this option in parallel mode and don't think that
sumpara does anything with the case.almblm files.
Run it sequentially. I don't think one needs to run this rare option
in parallel.

Sergio Yanuen Rodriguez schrieb:
> Dear Wien2k users:
> 
> I am trying to obtain the A_lm, B_lm and C_lm coefficients to get the
> wavefunction, I already did the modifications to the file l2main.F, I can
> obtain the coefficients if I do a serial calculation but if I do a k point
> parallel calculation, the scf cicle runs fine but when I change TOT for
> ALM in case.in2c file and run
> 
> x lapw2 -c -p
> 
> the following error appears:
> 
> running LAPW2 in parallel mode
> LAPW2 - FERMI; weighs written
> [1] 21590
>  LAPW2 END
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def
> $loop; rm -f .lock_$lockfile[$p] ) >>  ...
> [1] 21598
>  LAPW2 END
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def
> $loop; rm -f .lock_$lockfile[$p] ) >>  ...
> [1] 21605
>  LAPW2 END
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def
> $loop; rm -f .lock_$lockfile[$p] ) >>  ...
> [1] 21612
>  LAPW2 END
> [2] 21619
>  LAPW2 END
> [2]  - Done                          ( cd $PWD; $t $exe ${def}_${loop}.def
> $loop; rm -f .lock_$lockfile[$p] ) >>  ...
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def
> $loop; rm -f .lock_$lockfile[$p] ) >>  ...
>       dhcp16.physics.tamu.edu 0.345u 0.221s 0:00.80 70.0% 0+0k 0+9064io
> 0pf+0w
>       dhcp16.physics.tamu.edu 0.387u 0.198s 0:00.88 64.7% 0+0k 0+9048io
> 0pf+0w
>       dhcp16.physics.tamu.edu 0.370u 0.191s 0:00.84 66.6% 0+0k 0+9272io
> 0pf+0w
>       dhcp16.physics.tamu.edu 0.379u 0.204s 0:01.07 53.2% 0+0k 0+9104io
> 0pf+0w
>       dhcp16.physics.tamu.edu 0.153u 0.141s 0:00.49 59.1% 0+0k 0+5376io
> 0pf+0w
>    Summary of lapw2para:
>    dhcp16.physics.tamu.edu       user=1.634      wallclock=4.08
> forrtl: severe (64): input conversion error, unit -5, file Internal
> Formatted Read
> Image              PC                Routine            Line        Source
> sumpara            0000000000488112  Unknown               Unknown  Unknown
> sumpara            0000000000487312  Unknown               Unknown  Unknown
> sumpara            00000000004484A2  Unknown               Unknown  Unknown
> sumpara            0000000000418CDE  Unknown               Unknown  Unknown
> sumpara            00000000004182FA  Unknown               Unknown  Unknown
> sumpara            0000000000429F01  Unknown               Unknown  Unknown
> sumpara            000000000042827C  Unknown               Unknown  Unknown
> sumpara            000000000040E5E7  Unknown               Unknown  Unknown
> sumpara            0000000000403042  Unknown               Unknown  Unknown
> libc.so.6          00000035CF01E074  Unknown               Unknown  Unknown
> sumpara            0000000000402F69  Unknown               Unknown  Unknown
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp1': No such file or directory
> **  LAPW2 crashed!
> 1.780u 1.294s 0:10.81 28.3%     0+0k 0+42888io 0pf+0w
> error: command   /root/WIEN/lapw2para lapw2.def   failed
> 
> Does anyone has an idea of what is wrong?
> 
> Thank you
> 
> Sergio Y. Rodriguez
> Physics Department
> Texas A&M University
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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