Bug with PPPM and compute ?

Dear Lammps developers,

You will find attached 2 test cases showing a strange behavior : they are exactly the same calculation except one has a compute command (followed by the corresponding dump).

In the case with compute & dump, the calculation crashes at PPPM initialization of the second step, in the case without compute, it does not.


Alexandre BARTHELEMY|R&D Engineer

Soitec | Parc Technologique des Fontaines, 38190 Bernin (France)

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without_compute.out (28.9 KB)

with_compute.in (3.97 KB)

with_compute.out (44.9 KB)

without_compute.in (3.89 KB)

There was a memory deallocation bug in PPPM for per-atom data, when the
restart file was written between runs. Will post a patch later today.

Thanks for posting the example script.