Hi Team Lammps-users,
I am trying to run Lammps with gpu , cuda. I am getting the below error when tried to use the sample input file (in.rhodo.cuda) which is in …/bench/GPU and also input data file is data.rhodo.
Given with the lammps package.
$ mpirun -np 1 …/…/src/lmp_linux -sf cuda -v g 1 -v x 16 -v y 16 -v z 16 -v t 100 < in.rhodo.cuda
LAMMPS (2 Jul 2013)
Using LAMMPS_CUDA
USER-CUDA mode is enabled (…/lammps.cpp:394)
using 1 OpenMP thread(s) per MPI task
CUDA: Activate GPU
Using device 0: Tesla K10.G1.8GB
Scanning data file …
4 = max bonds/atom
8 = max angles/atom
18 = max dihedrals/atom
2 = max impropers/atom
Reading data file …
orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
1 by 1 by 1 MPI processor grid
32000 atoms
32000 velocities
27723 bonds
40467 angles
56829 dihedrals
1034 impropers
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
24 = max # of 1-4 neighbors
26 = max # of special neighbors
Replicating atoms …
orthogonal box = (-27.5 -38.5 -36.3646) to (852.5 1193.5 1127.25)
1 by 1 by 1 MPI processor grid
131072000 atoms
113553408 bonds
165752832 angles
232771584 dihedrals
4235264 impropers
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
ERROR on proc 0: 1-3 bond count is inconsistent (…/special.cpp:287)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
please help in solving the problem,
looking forward for your response.
Thanks & Regards,
Padma Pavani