Re: A weird error in FEFF 8.1

[Angel Garcia-Adeva <angarcia@lanl.gov>]

Well,

I really thank you all for your help. Now I have various possibilities 
to try.

Our main problem is precisely that the rhol??.dat files are not written 
to the hard disk before the program crashes, even though it seems to me 
that the LDOS calculation is already done (maybe a problem with the way 
linux flushes its streams???).

The first thing  I though the first time FEFF crashed was that the 
problem was related to the path finder. However, from the output I 
guess FEFF is not using any of the paths, so I'm more inclined to 
belive that it could be related to the fact that I didn't change the 
value of nphx1. I'll try both and see what happens.

Thanks again for your help.

Best wishes,

Angel
On Monday, October 7, 2002, at 06:33 PM, Matt Newville wrote:

> On Mon, 7 Oct 2002, Jeff Terry wrote:
>
> > I believe that you should already have the LDOS written to disk by
> > this point.
>
> Alex responded:
>
> > As Jeff Terry wrote, you should already have files with LDOS
> > at this point. You can skip the rest of calculations
> > by using smaller RMAX (e.g. RMAX 0.1).
>
> That's an interesting point.  It might be interpreted to mean that
> it is OK for feff to crash if the desired calculation is finished.
> I hope that's not actually the case.
>
> > > On Monday, October 7, 2002, at 03:52 AM, Angel Garcia-Adeva
> > > wrote:
> > >
> > > I'm trying to calculate some local DOS with FEFF. I needed more
> > > potential sites, so I modified nphx to take a value of 16.
> > > Also, I had to modify the maximum number of atoms in the
> > > pathfinder to 2000. The LDOS calculation goes well up to 10
> > > unique potentials.  However, when the number of unique potentials
> > > is 11, FEFF crashes after doing the FMS part of the code. The
> > > text of the error is as follows:
>
> AA> The error message you have is typical when the pathfinder module
> AA> finds too many paths. To reduce number of found paths you can use
> AA> RMAX, NLEG, and PCRITERIA cards.(see manual for details).
>
> I believe the problem may NOT be that the pathfinder has too many
> paths, but is instead related to the increase value of nphx.
>
> Not only does the parameter 'nphx' need to be set greater than the
> default value of 7, but that the parameter 'nphx1' also needs to be
> set to the same value.  I don't know what version of the code you're
> using, but in the broken apart source code, nphx is set in
> HEADERS/dim.h and nphx1 is set in DEBYE/dwpar.h.  Both are set to '7'
> by default, they are not tied together (as, perhaps, they should be).
>
>
> It might help if you could send an input file that causes the crash.
>
> Hope that helps,
>
> --Matt