[Pw_forum] a question about a calculation on a relatively large system

[Paolo Giannozzi]

On Jan 15, 2007, at 20:27 , Peter Winey wrote:

> I am trying to do a structural relaxation on a relatively large  
> system,
> which has 240 atoms in one unit cell [...] at the end of the 2nd  
> iteration
> (which also finished ok), after the program printed out:
> ------------------------------------------
> ...
> number of scf cycles = 2
> number of bfgs steps = 1
> energy old =  - 2084.xxx
> energy new = - 2086.xxx
> CASE: energy_new < energy_old
> ------------------------------------------
> The run stopped without giving any information expect saying that "mpi
> stopped without calling mpi_finalize" or sth like that.

one frequent reason for silent crashes is an out-of-memory condition,
but it doesn't look likely in this case. What kind of options have you
used for structural relaxation?

P.
---
Paolo Giannozzi, Democritos and University of Udine, Italy