What happens if you restart the calculation (restart_mode='restart' in &CONTROL namelist) ? does it go on or does it stop at the same point ? stefano
Peter Winey wrote: > Dear all, > > I am trying to do a structural relaxation on a relatively large > system, which > has 240 atoms in one unit cell. > > I know it may sound crazy, but the crystal contains only C and H atoms, > so I thought that my cluster might be able to handle it. > > Indeed, I was able to run pwscf structural relaxation calculations. > The 1st > iteration finished ok. However, 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. > > I repeated the calculation and it always stopped at the same place. > It is wierd since I had no problem before when running smaller systems > (say, 150 atoms). > > Could some one give me a hint on what could be the reason? Is it related > to the system size? If so, I have no idea why the pw.x program is able to > finish the first and the second iteration, but does not continue... > > Thanks in advance for any suggestions that you may have! > > -Peter > > ******************************************** > Peter Winey, Ph.D., DuPont > peterwiney at gmail.com <mailto:peterwiney at gmail.com> > ********************************************
