[gpaw-users] trajectory and pickle files do not print

[Ferguson, Glen A.]

Hi,

I'm running calculations on the Bluegene/P cluster at Argonne national Laboratory. The calculations run many jobs in parallel over a large number of nodes. So 64 jobs can be run over 512 nodes simultaneously.

The jobs run but there is a problem with printing the trajectory and pickle files. The output files are printed fine but only the trajectory and pickle files for the first job are printed.

The pertinent part of the script is below.

structure = io.read('disp_%d.xyz'%(j),format='xyz')
calc = GPAW(...)
calc.set(txt='disp_%d.out'%j)
structure.set_calculator(calc)
job_name = 'disp_%d'%(j)
relax = BFGS(structure,trajectory=job_name + '.traj', restart=job_name + '.pckl')
relax.run(fmax=0.05)

With this script I get the disp_#.out files for all jobs but only get the disp_1.traj and disp_1.pckl files.

Any idea how to get these files to print?

Glen Ferguson,
Postdoctoral Fellow
Material Science Division
Argonne National Laboratory