[Pw_forum] pp freezes

[Silviu Zilberman]

It works however for the parallel code when using just one processor. I 
think it fails somewhere in subroutine 'data_structure', which is called 
from allocate_fft. Why do we need a second call to allocate_fft, it is 
already done once in the first part of pp.

Silviu.

Silviu Zilberman wrote:

> Hi,
>
> I've tried to play with the latest (cvs) version of pp.x, that 
> incorporates chdens.x.
>
> The first step (corresponding to the original pp.x) seems to work 
> properly, but the second phase (the chdens phase) halts without 
> exiting. Below are the input and output files. I use two processors on 
> a single AMD opteron node, intel V8 compiler. Is there anything wrong 
> in the way I use the code?
>
> Thanks, Silviu.
>
> --------------------------------------------------------------------------------------------- 
>
> INPUT FILE:
>
> &INPUTPP
>                      prefix = 'DTNH_CO_hbond' ,
>                      outdir = '/pvfs/silviu/' ,
>                     filplot = '/pvfs/silviu/DTNH23u.den' ,
>                    plot_num = 7,
>                      kpoint = 1,
>                       kband = 23,
>                       lsign = .true. ,
> /
> &PLOT
>                   filepp(1) = '/pvfs/silviu/DTNH23u.den' ,
>                   weight(1) = 1.0 ,
>                       iflag = 3 ,
>               output_format = 5 ,
>                     fileout = '/pvfs/silviu/DTNH23u.xsf' ,
> /
>
> --------------------------------------------------------------------------------------------- 
>
> OUTPUT FILE:
>
>     Program POST-PROC v.3.0    starts ...
>     Today is 25Sep2005 at  6:57:28
>
>     Parallel version (MPI)
>
>     Number of processors in use:       2
>     R & G space division:  proc/pool =    2
>
>     Reading file DTNH_CO_hbond.save ...      only dimensions
>     read complete
>
>     Reading file DTNH_CO_hbond.save ...      all except wavefuctions
>     read complete
>
>     Planes per process (thick) : nr3 =144 npp =  72 ncplane =20736
>
>     Planes per process (smooth): nr3s= 90 npps=  45 ncplanes= 8100
>
> Proc/  planes cols    G   planes cols    G    columns  G
> Pool       (dense grid)      (smooth grid)   (wavefct grid)
>  1     72   7457 685745   45   2987 173525  739  21689
>  2     72   7456 685736   45   2986 173446  742  21698
>  0    144  149131371481   90   5973 346971 1481  43387
>
>
>     nbndx  =    68  nbnd   =    68  natomwfc =   111  npwx   =   10845
>     nelec  = 135.00  nkb   =   227  ngl    =    3959
>
>     Calling punch_plot, plot_num =   7
>     Writing data to file  /pvfs/silviu/DTNH23u.den
>     Reading header from file  /pvfs/silviu/DTNH23u.den
>


-- 
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Zilberman Silviu
 
213 Frick Laboratory, Department of Chemistry 
Princeton University
Princeton, NJ 08544
 
phone: 609-258-1834
fax:   609-258-6746
silviu at Princeton.EDU
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