[Pw_forum] pp freezes
Silviu Zilberman
silviu at Princeton.EDU
Sun Sep 25 15:01:01 CEST 2005
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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