[Wien] lapw0_mpi hangs

[Peter Blaha]

My guess would then be the mpi-Version of fftw.

Am 31.01.2011 11:57, schrieb Markus Kaukonen:
> Dear Wien2k,
>
> I have compiled parallel wien2k in a following environment: (intel11
> and openmpi1.4.3)
>   Currently Loaded Modulefiles:
>    1) gcc/4.4.3                      5) openmpi/1.4.3
>    2) binutils/2.20                  6) PrgEnv-intel/11.1.064
>    3) intel/11.1.064
>    4) acml/ifort/4.3.0
>
> Problem is that parallel version of lapw0 (that is lapw0_mpi) produces
> about 92% of the output compared to the serial version
> (files case.output0000 and case.output0)
> and thereafter nothing happens (though CPU time runs and processes are alive).
> Serial lapw0 runs in 2 minutes and a 4 prosessor parallel job does not
> finish in one hour.
> The first MISSING line in the parallel output file is:
>   SELECTED FOURIERCOEFF. OF V-XC
>
>
> I'm happy to provide more info, but really don't know howto proceed here.
> Files I get are:
> -rw-r--r-- 1 mkaukone markau     1041 Jan 31 12:45 :log
> -rw------- 1 mkaukone markau     1164 Jan 31 12:45 lapw0.def
> -rw------- 1 mkaukone markau      336 Jan 31 12:45 :parallel_lapw0
> -rw------- 1 mkaukone markau       15 Jan 31 12:45 lapw0.error
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vspup
> -rw------- 1 mkaukone markau      397 Jan 31 12:45 gra44half.dayfile
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vspdn
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vnsup
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vnsdn
> -rw------- 1 mkaukone markau      532 Jan 31 12:45 gra44half.scf0
> -rw------- 1 mkaukone markau   830693 Jan 31 12:46 gra44half.output0000
>
>   lapw0.error has contents:
> Error in LAPW0
>
>
> There also seems to be some memory problems with lapw1... But hope to
> settle lapw0 first.
>
> Terveisin, Markus
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671