Hi all.
I believe however, that there is still a bag, at least if the cell is not
constant. In that case interatomic forces are set to zero, but there are
still forces from the stresses of the cell. Due to these forces atoms
move. I have seen that recently in the Siesta 3.2 version. I don't know
Hi Nick,
On 23/05/21 16:43, Nick Papior wrote:
Hi all,
Please do not complicate things... :)
Geometry.Constraints is quite sufficient for the things you mention here
(constraining all forces on a set of atoms).
Secondly, @Roberto the constr is called by all nodes, so it need not be MPI
Thank you all for your answers. I finally solved my problems by modifying
the constr.f as needed. I also tried to work with the %block but it didn't
work as I expected.
Problem solved.
El dom., 23 may. 2021 22:01, Nick Papior escribió:
> Hi all,
>
> Please do not complicate things... :)
>
>
Hi all,
Please do not complicate things... :)
Geometry.Constraints is quite sufficient for the things you mention here
(constraining all forces on a set of atoms).
Secondly, @Roberto the constr is called by all nodes, so it need not be MPI
aware.
Bottom line, if you can use the
Hi,
I think that the coordinates "xa" can only be used as an input. In this
constr.f routine you can only change the values of the forces and stresses of the system,
as they are the only outputs coming from this routine. I guess that you are also
including the section:
%block
Hi Pablo,
That should work, but notice that if you wnat to run in parallel then constr.f
must
be MPI-aware, ¿is it?. Let me doubt because in that case it would be called
constr.F90
and contain stuff such as,
#ifdef MPI
bla, bla,
#endif
Cheers,
Roberto
On 20/05/21 05:40, Pablo Álvarez
Hi,
For this simple kind of constraint, you should not need to write your own
constr.f file. You can use the constraint-specification options described in
the manual.
Best regards,
Alberto
- El 20 de Mayo de 2021, a las 10:40, Pablo Álvarez Rodríguez
pablo96carnic...@gmail.com
