[Pw_forum] relaxation problem on IBM bluegene machine

[pushpa raghani]

Dear all,
I am doing slab relaxation (surface) calculations on IBM bluegene machine.
For certain cell sizes, the calculations go very fine but for some others,
it stops after doing  the first scf run and then calculating forces and the
new atomic positions, ie, it stops while 'Writing output data file
pwscf.save'. The status shows that the calculation is running but it doesn't
do anything. Could somebody tell me why does it this happen and how can it
be fixed? I am using 3.2.3 version.

Many Thanks,
Pushpa Raghani
Stanford University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090105/1136eaa8/attachment.html>