LAMMPS GPU Cuda driver error

Dear users,

I would like to use the GPU package. I followed the steps suggested in the README file.I obtained the nvc_get_devices file, and it looks like this:

Found 1 platform(s).
Using platform: NVIDIA Corporation NVIDIA CUDA Driver
CUDA Driver Version: 9.10

Device 0: “GeForce GTX 1050 Ti”
Type of device: GPU
Compute capability: 6.1
Double precision support: Yes
Total amount of global memory: 3.94537 GB
Number of compute units/multiprocessors: 6
Number of cores: 1152
Total amount of constant memory: 65536 bytes
Total amount of local/shared memory per block: 49152 bytes
Total number of registers available per block: 65536
Warp size: 32
Maximum number of threads per block: 1024
Maximum group size (# of threads per block) 1024 x 1024 x 64
Maximum item sizes (# threads for each dim) 2147483647 x 65535 x 65535
Maximum memory pitch: 2147483647 bytes
Texture alignment: 512 bytes
Clock rate: 1.62 GHz
Run time limit on kernels: Yes
Integrated: No
Support host page-locked memory mapping: Yes
Compute mode: Default
Concurrent kernel execution: Yes
Device has ECC support enabled: No

After that, I build the lammps app with the others packages I need.

I made a test to see if the app works propertly. The input is:

units lj
atom_style atomic
lattice sc 0.1111 origin 0.5 0.5 0.5
region box block 0 30 0 30 0 30 units box
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 2.0 87287 dist gaussian
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 50
run 2500

And it only works propertly if I dont use the gpu package. When I modified the input file to run with gpu package ( pair_style lj/cut/gpu 2.5) it looks like:

LAMMPS (12 Dec 2018)

Lattice spacing in x,y,z = 2.08015 2.08015 2.08015
Created orthogonal box = (0 0 0) to (30 30 30)
1 by 2 by 2 MPI processor grid
Created 2744 atoms
Time spent = 0.000245094 secs

It is impossible to say what’s going on from this end given that error message. If you are willing to create a small test case and post it (preferably < 200kb), somebody might get around to running it. That way at least you would find out if the problem is reproducible by others.
If not, then this would tell you that you need to reinstall cuda and recompile LAMMPS.

Getting CUDA installed correctly and getting the GPU or KOKKOS packages compiling and working can be tricky. (I’ve been using ubuntu/xubuntu 18.04, and on that OS at least, installing CUDA was mercifully easy to install. This might also be true if you install xubuntu in windows using HyperV, WSL, or virtualbox. I give up on macs.)