Sorry, my problem was unrelated to compiling. It was resolved by disabling/enabling the GPU. Then, I was able to successfuly run the command
mpirun lmp_ubuntu -sf gpu -pk gpu 1 -in in.Li-dendritic.nvt
And there were 4 GPU processes by lmp_ubuntu. However, it took 34min, exactly the same as non-GPU run. I understand that GPU-acceleration appears for large number of atoms, but I expected to withness a tiny contribution. This is the fun part of playing with the variables as mentioned in the manual. If I made a breakthrough I will share it with the community.
Thanks for your excellent support.
Sent: Monday, May 21, 2018 at 2:14 PM
From: "Axel Kohlmeyer" <akohlmey@...24...>
To: "Julian Kerr" <julian.kerr@...7646...>
Cc: "LAMMPS Users Mailing List" <firstname.lastname@example.org>
Subject: Re: [lammps-users] GPU package