GPU version of TIP4P water

Dear LAMMPS users,

Has anybody implemented (or planning to implement) the GPU version of TIP4P water potential in LAMMPS?
I think that GPU version should work much faster but I’m unfamiliar with CUDA and can’t write this code.

I’d be happy if someone could add this feature to LAMMPS.

Best regards,

Grigory

Dear LAMMPS users,

Has anybody implemented (or planning to implement) the GPU version of TIP4P
water potential in LAMMPS?
I think that GPU version should work much faster but I'm unfamiliar with
CUDA and can't write this code.

not knowing CUDA is no reason for not trying.
people have made GPU programming look like
it is much more of a big step than programming
a CPU. it is not. it is equally difficult to write
good and efficient CPU code. the GPU is just
less forgiving to sloppiness. that being said,
for the most part, CUDA is like C with a few additional
boundary conditions. if you know C or C++, it is easy
to pick up sufficient skills to modify a copy of an existing
pair style. the difference between regular lj/cut/coul/long
and lj/cut/coul/long/tip4p is pretty easy to understand.

and making sure that you pass on all the information in a
suitable way.

axel.

Christian or Mike can comment on their plans ...

Steve