Issue with Snap and Kokkos simulation

Hello to everyone,

I’m trying to do an example simulation with snap potentials and kokkos, but the simulation sends an error.
I have the latest Lammps with Kokkos, my GPU is a Nvidia with Pascal architecture. I try to run the in.snap.Ta06A example.
The error in terminal is this

LAMMPS (15 Sep 2022)
KOKKOS mode is enabled (src/KOKKOS/kokkos.cpp:106)
will use up to 1 GPU(s) per node
Kokkos::Cuda::initialize WARNING: running kernels compiled for compute capability 6.0 on device with compute capability 6.1 , this will likely reduce potential performance.
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.316 3.316 3.316
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 1 by 1 MPI processor grid
Created 128 atoms
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
create_atoms CPU = 0.001 seconds
Reading potential file Ta06A.snapcoeff with DATE: 2014-09-05
SNAP Element = Ta, Radius 0.5, Weight 1
Reading potential file Ta06A.snapparam with DATE: 2014-09-05
SNAP keyword rcutfac 4.67637
SNAP keyword twojmax 6
SNAP keyword rfac0 0.99363
SNAP keyword rmin0 0
SNAP keyword bzeroflag 0
SNAP keyword quadraticflag 0
ERROR: Pair style SNAP requires newton pair on (src/KOKKOS/pair_snap_kokkos_impl.h:102)
Last command: run ${nsteps}

Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.

mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

Process name: [[18635,1],0]
Exit code: 1

I already try to reinstall Lammps with Kokkos and Snap, but the problem continues.

Greetings and thank you

The error is self-explanatory if you read the documentation. When you run the command to start the simulation, you have to turn on Newton pair calculations.

1 Like

OMG, thank you a lot!!!

It also looks like you compiled for Kokkos_ARCH equals Pascal60, but it should be Pascal61

For SNAP you need:

-pk kokkos neigh half newton on as mentioned above.

Thank you a lot, i watched the reply just today. I will change the compiled.