LAMMPS is a popular molecular dynamics software that provides =
GPU acceleration
using OpenCL: =
http://lammps.sandia.gov/doc/accelerate_gpu.html
Right now running fails with:
--------------------------------------------------------------------------
- Using acceleration for lj/cut:
- with 1 proc(s) per device.
- with OpenCL Parameters for: AMD Cypress
--------------------------------------------------------------------------
Device 0: AMD HAWAII (DRM 2.48.0 / 4.9.5-200.fc25.x86_64, LLVM 5.0.0), 44 C=
Us,
16 GB, 0.93 GHZ (Mixed Precision)
--------------------------------------------------------------------------
Initializing Device and compiling on process 0...Done.
Initializing Device 0 on core 0...Done.
Setting up Verlet run ...
Unit style : lj
Current step : 0
Time step : 0.0025
OpenCL error in file 'geryon/ocl_kernel.h' in line 218 : -48.
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------<=
/pre>