No, that is not implemented. Roughly speaking, the CPU does the
PME+bondeds while the GPU does the short-ranged interactions. Moving
PME would only be worthwhile if there was a very weak CPU and it was
cheap to do any necessary communication between GPUs. That day is not
yet here :-)
Mark
On Tue,
Hi,
Is it possible to calc the PME on the CUDA card?
If it is possible, how can one do it?
Best,
grita
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On 8/20/13 5:52 AM, grita wrote:
Dear Dwey & Justin,
I've not tried it yet and I've asked because in the 4.5.x GPU version of
Gromacs not all features were supported.
In my simulations I'm using the SD integrator and the Pull-Code.
Since both are supported in the current GPU version, I will
Dear Dwey & Justin,
I've not tried it yet and I've asked because in the 4.5.x GPU version of
Gromacs not all features were supported.
In my simulations I'm using the SD integrator and the Pull-Code.
Since both are supported in the current GPU version, I will try it on a
computer with a CUDA grap
Hi Grita,
Yes it is. You need to re-compile a GPU version of Gromacs from source
codes. You also need to use Verlet cutoff-scheme. That is, place a new
line like
cutoff-scheme = Verlet
in your mdp file.
Finally, run the GPU version of mdrun, adding a parameter -gpu_id 0if
you have o
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