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 > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 272 bytes Desc: not available Url : /pipermail/attachments/20050926/9c37ea64/attachment.vcf
