GCMC with GPU package

Hi all,

I have been using gcmc package for a while now. To sum, i am sorping co2 gas into a molecule with gcmc and have it relax with npt afterwards.

The problem is, with the new GPU station i am using, i have failed to succeed having a simulation. I can use other fix styles successfully with GPU package installed, yet with fix gcmc i have the following error;

ERROR: Cannot use neigh_modify exclude with GPU neighbor builds (…/fix_gpu.cpp:256)

With having no neigh_modify exclude command in my input, i suppose it is triggered by gcmc by default. Is there a way to avoid this?

I am using 5March15 version of lammps with GPU,CLASS2,MC packages installed.

Thanks in Advance
Marcel

Hi all,

I have been using gcmc package for a while now. To sum, i am sorping co2 gas
into a molecule with gcmc and have it relax with npt afterwards.

The problem is, with the new GPU station i am using, i have failed to
succeed having a simulation. I can use other fix styles successfully with
GPU package installed, yet with fix gcmc i have the following error;

ERROR: Cannot use neigh_modify exclude with GPU neighbor builds
(../fix_gpu.cpp:256)

With having no neigh_modify exclude command in my input, i suppose it is
triggered by gcmc by default. Is there a way to avoid this?

not from within fix gcmc as far as i can tell. if you want to keep
using GPU styles, you will have to compute neighborlists on the CPU
and thus sacrifice some of the possible acceleration.

axel.

My bad, I missed the statement;

GPU neighbor lists are not compatible with comannds that are not GPU-enabled. When a non-GPU enabled command requires a neighbor list, it will also be built on the CPU. In these cases, it will typically be more efficient to only use CPU neighbor list builds.

Thanks for the help

Marcel