[Wannier] error while running

[Jonathan Yates]

On 24 Feb 2012, at 13:41, Vivek Ranjan wrote:
> 
> 
> I am trying to calculate a 116 atoms system with C, N, H, S atoms in
> it. I tried (2,2,1), (6,6,2), and (12,12,4) kpoints grid. Basically,
> running a scf, nscf, wannier90.x to generate nnkp file, then pw2wan
> and finally wannier again to generate wannier center. I am using
> espresso 4.1 for scf, nscf, and pw2wan part of the calculation. The
> calculations are done on an IBM power6 machine. I have performed scf,
> nscf, and pw2wan using parallel implementations. I run wannier90.x in
> serial mode. The memory estimate for (6,6,2) grid was only less than
> 504 MB. The (2,2,1) grid did not fail. But the larger ones (12,12,1)
> and (6,6,2) failed. The error goes like this:

Vivek,

 Your systems are large, but not so large as to exceed the RAM. 

Are you using the xlf compiler? I haven't run on IBM machines for a number of years - but I remember that in 32bit mode there were several options to control the  amount of memory a programme could access. This caught me out on several occasions. Using 64 bit mode avoids these problems.
 Perhaps you could check to see if your wannier90 executable is 64bit (file wannier90.x). If not add -q64 to your compile line. Note that I haven't used xlf for ~5years so this might have changed.

 Otherwise I suggest doing some tests on a different machine / compiler.

 If none of that works put the *win *mmn *eig *amn (zipped) onto a public server and mail me the url. I can at least confirm if it is a problem with your build/machine.


Jonathan




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