[gpaw-users] Stress tensor calculations (optimizations) in PW mode fail if run with parallellization over states, "Atoms objects on different processors are not identical"

[Jens Jørgen Mortensen]

Den 07-03-2013 16:02, Rasmus Karlsson skrev:
> Hi!
>
> I have noticed that my stress tensor optimizations (using 
> UnitCellFilter with PW mode) fail if I run them with parallelization 
> over states. The first step of the optimization succeeds, but when the 
> next step is going to start, GPAW fails with the message "Atoms 
> objects on different processors are not identical".
>
> I found some messages from this list that suggested that it might be 
> related to the MKL library, which I am using. Does anyone have any 
> suggestions for what I could do to prevent GPAW from failing in this 
> situation?
>
> I am using the trunk version of GPAW and ASE, and I'm running on 
> Abisko ( http://www.hpc2n.umu.se/resources/abisko).

Could you try this patch:

Index: gpaw/gpaw/stress.py
===================================================================
--- gpaw/gpaw/stress.py    (revision 10042)
+++ gpaw/gpaw/stress.py    (working copy)
@@ -70,6 +70,7 @@
                        np.dot(U_cc, cell_cv)).T
          sigma_vv += np.dot(np.dot(M_vv.T, s_vv), M_vv)
      sigma_vv /= len(wfs.symmetry.op_scc)
+    wfs.world.broadcast(sigma_vv, 0)

      calc.text('Stress tensor:')
      for sigma_v in sigma_vv:

and tell us if that helps?

Jens Jørgen

>
> Thanks,
> Rasmus Karlsson
>
>
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