Run LAMMPS on GPU

Dear all,

I want to run LAMMPS on GPU in Windows (The potential is Tersoff). For this aim, The Cuda toolkit cuda_10.2.89_441.22_win10.exe was installed on the system. After that, I add two lines of commands at the beginning of the input script :
package gpu 1
suffix gpu
But it does not work and an error occurred,

LAMMPS (19 Sep 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:93)
using 1 OpenMP thread(s) per MPI task
ERROR: Unable to initialize accelerator for use (…/gpu_extra.h:45)
Last command: package gpu 1

I read the manual but I could not solve it. Please help me kindly.
Thanks a lot
Yasti

I had some issues running LAMMPS with an NVIDIA GPU on Windows, too. Here’s a link to my post and Axel’s response: https://sourceforge.net/p/lammps/mailman/message/36903239/.

Have you tried running any of the example codes included in the CUDA package? If any of those run successfully, then I recommend looking into dual-booting your computer with Ubuntu or Linux Mint. (If they don’t work, then you may have a problem with your drivers.) I ended up installing Linux Mint 19.3 on my workstation and it was pretty simple getting the GPU working after installing the appropriate CUDA drivers (and building LAMMPS with the GPU package).

Will