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

[Szilárd Páll]

Not sure about PBS, but do consider cranking up the fan speed on those GPUs
- especially in a crowded box they'll overheat and throttle under load.

--
Szilárd

On Mon, Jun 29, 2015 at 10:22 PM, Albert <mailmd2011 at gmail.com> wrote:

> 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
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