[gmx-users] how to configure PBS for GPU workstation for Gromacs?

[Albert]

Hello:

I've got a new GPU workstation with 4X GTX TITAN X. I would like to run 
Gromacs job with GPU PBS Torque system. I am just wondering how shall we 
configure it?

I've compiled torque with command line:

/configure --without-tcl --with-nvidia-gpus --enable-nvidia-gpus 
--prefix=/soft/torque-5.1.1 
--with-nvml-include=/usr/local/cuda/gpukit/usr/include/nvidia/gdk 
--with-nvml-lib=/usr/local/cuda/lib64


thanks million in advance.

Albert