Dear Michele,
this definitively looks like a bug in forces implementation (total
energy looks fine in my tests).
I opened an issue here: https://gitlab.com/QEF/q-e-gpu/-/issues/36
Thanks for reporting,
best regards,
Pietro
On 5/13/20 12:28 PM, Michele Re Fiorentin wrote:
Dear QE users,
Dear Paolo,
Thank you for your quick reply.
I've just checked and with the usual CPU version this does not occur. The
forces are correctly computed.
Michele
--
Michele Re Fiorentin, PhD
Istituto Italiano di Tecnologia (IIT)
Center for Sustainable Future Technologies @ PoliTO
via Livorno 60
On Wed, May 13, 2020 at 12:28 PM Michele Re Fiorentin <
michele.refioren...@iit.it> wrote:
> I'm currently trying to run the gpu-accelerated version of QE 6.5 (on the
> brand new CINECA Marconi100 cluster). I have tried to simulate a slab with
> assume_isolated='esm', esm=bc='bc3' and zero total
