[Pw_forum] problem with neb calculation

[Vivek Ranjan]

No. It does not depend on the datasize. Its a very small calculation, first one of the three in example 17. I figured another colleague could run on the same machine and the difference between my and his make.sys was in bmaxdata.

----- Original Message -----
From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
Date: Friday, October 7, 2005 10:43 am
Subject: Re: [Pw_forum] problem with neb calculation

> Hi,
> 
> Yes, so strange.  Does it depend on bmaxdata size?
> 
> Bests,
> Eyvaz.
> 
> --- Vivek Ranjan <vranjan at uark.edu> wrote:
> 
> > Hi, 
> > 
> > Just curious. Nothing worked till I included  "
> > -bmaxdata:512000000" in LDFLAGS, ie. 
> > 
> > LDFLAGS=-q64 $(LIBS) $(LIBOBJS) -bmaxdata:512000000
> > 
> > works.
> > 
> > Thank you,
> > Vivek
> > 
> > 
> > ----- Original Message -----
> > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > 
> > 
> > Date: Friday, September 30, 2005 4:32 pm
> > Subject: Re: [Pw_forum] problem with neb calculation
> > 
> > > Hi, 
> > > 
> > > It looks like the next message:
> > > 
> > > ** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN 
> > > ILLEGAL VALUE
> > > 
> > > There is Paolo's comments on this: 
> > > >ESSL contains a version of ZHPEV  that is
> > > incompatible 
> > > > with ZHPEV provided by LAPACK. If __AIX is
> > defined,
> > > > the former is used.
> > > > Load ESSL before LAPACK.
> > > 
> > > Try to follow this advice, i.e. recompile PWSCF
> > with
> > > options -lessl -llapack.
> > > 
> > > Bests,
> > > Eyvaz.
> > > 
> > > --- Vivek Ranjan <vranjan at ncsu.edu> wrote:
> > > 
> > > > Dear Users,
> > > > 
> > > > I ran the attached input file on three different
> > > > machines with : (i) Xeon
> > > > processors, (ii) IBM p690, (iii) another machine
> > > > with IBM p690. I could
> > > > run the programme successfully on the first two,
> > but
> > > > the run on the third
> > > > machine stopped with the following statement :
> > > > 
> > > > 
> > > >      ------------------------------ iteration  
> > 1
> > > > ------------------------
> > > >      tcpu =      0.1;  self-consistency for
> > image  
> > > > 1
> > > >  ** ON ENTRY TO DSYGV  PARAMETER NUMBER  2 HAD
> > AN
> > > > ILLEGAL VALUE
> > > > 
> > > >     
> > > >
> > >
> >
> --------------------------------------------------------------------
> > > > 
> > > > Usually everything is similar on the second and
> > the
> > > > third machines
> > > > mentioned  above. As a result the same makefile
> > > > works well on both of
> > > > them. I would also like to mention that I have
> > > > successfully performed many
> > > > calculations using PWSCF on all three machines.
> > So,
> > > > my PWSCF compilation
> > > > seems to be alright.
> > > > 
> > > > Any hints ?
> > > > 
> > > > Thank you,
> > > > 
> > > > Vivek
> > > > 
> > > >
> > >
> >
> __________________________________________________________________________
> > > > web : http://www.geocities.com/vivekranjanweb
> > > >
> > >
> >
> __________________________________________________________________________
> > > > Vivek Ranjan                             Email :
> > > > vranjan at chips.ncsu.edu
> > > > Center for High Performance Simulation         :
> > > > vranjan at ncsu.edu
> > > > Department of Physics
> > > > NC State University                      Phone :
> > > > +1-919-513-0613 (Office)
> > > > Campus Box 7518                          Fax   :
> > > > +1-919-513-4804
> > > > Raleigh, NC 27695
> > > >
> > >
> >
> --------------------------------------------------------------------
> > > ------
> > > 
> > > 
> > > 
> > >        	
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> > fn:Vivek Ranjan
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> 
> 
> 
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