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
