Dear LAMMPS Users,
I am running an example file in /lammps/examples/reax/CHO directory using lammps (10 Feb 2016) on a system with 2 GPU cards and 6 cores. The example file as such run normally only on CPU but when I use kokkos package (installed with gpu library) for this reax/c example using the command:
lmp_kokkos_cuda_mpich -pk kokkos device 1 -k on g 1 < in.CHO
I get the following error:
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 0.25
terminate called after throwing an instance of 'std::runtime_error'
what(): cudaDeviceSynchronize() error( cudaErrorIllegalAddress): an illegal memory access was encountered ../../lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp:122
Traceback functionality not available
Aborted (core dumped).
This is the input file, I used:
# REAX potential for CHO system
# .....
units real
package kokkos neigh half comm no newton on
atom_style charge/kk
read_data data.CHO
pair_style reax/c/kk lmp_control
pair_coeff * * ffield.reax.cho H C O
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax/kk 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
dump 1 all atom 30 dump.reax.cho
run_style verlet/kk
run 3000
I also tried using default settings for reax/c kokkos package by giving -sf kk in the command line but it says "ERROR: Illegal package kokkos command".
Any help is appreciated.
Thanks,
Aman Jindal
Research Scholar
Prof. S. Vasudevan's Lab
IPC Department
IISc - Bangalore