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Re: [lammps-users] Cannot use neigh_modify exclude with GPU neighbor builds
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Re: [lammps-users] Cannot use neigh_modify exclude with GPU neighbor builds


From: Anders Hafreager <andershaf@...24...>
Date: Wed, 05 Jul 2017 13:10:44 +0000

Or you could set force and velocity to zero on these atoms which also makes them not move.

Anders

On Wed, 5 Jul 2017 at 07:58, Christophe Ortiz <christophe.ortiz@...4080...> wrote:
I could solve it with
   package gpu 2 neigh no.
Now the neighbour list is built on the CPU instead of the GPU.

Best regards,
Christophe

El mié., 5 jul. 2017 a las 12:55, Christophe Ortiz (<christophe.ortiz@...4080...>) escribió:
Dear LAMMPS users,

I have a system in which I define a sphere where events take place. Around this sphere, there are atoms that are supposed to be "frozen". As it is indicated in the user's manual, it is possible, in order to avoid needless calculations, to use group exclude command. This should turn off calculations of pairwise interactions between atoms in the region around the sphere.

To do so I proceeded as follows:

# Definition of the sphere
region spheremin sphere 0. 0. 0. 15.0
group sphere region spheremin

# Definition of group outside sphere
group frozen subtract all sphere

# Command to turn off pairwise interactions between atoms outside sphere
neigh_modify exclude group frozen frozen

However, I got the following error message:
ERROR: Cannot use neigh_modify exclude with GPU neighbor builds (../fix_gpu.cpp:254)

I searched for a solution through the mailing list but did not find anything.
I found some old answers from 2012 but the solution given then seems no longer applicable since commands have changed, in particular, the package gpu command.

Any idea how to solve this?
Many thanks in advance and best regards,
Christophe
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