Re: NAMD+PLUMED

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Sat Jun 02 2018 - 16:25:26 CDT

Hi, the use of GPUs is supported with either code, in that the GPU-enabled
version of NAMD can run with either Colvars, or PLUMED if you specifically
compile it with NAMD.

The error you saw was probably unrelated to the combination of Colvars,
metadynamics and GPU.

As for the performance, you need to give some specifics regarding, the type
of system and the type of collective variables, and the hardware you plan
on running on, to get useful advice.

Regards,
Giacomo

On Sat, Jun 2, 2018 at 2:34 PM, jing liang <jingliang2015_at_gmail.com> wrote:

> Hi,
>
> I tried to run a Metadynamics simulation in NAMD using Colvars on a GPU
> card but it seems that this type of simulations is not supported yet on
> GPUs,
> right?
>
> Then, I read about an alternative for Colvars called PLUMED. Do you know
> if NAMD+PLUMED can be run on GPUs?
>
> Compared to Colvars, does PLUMED runs faster or scales better with the
> number of cores for instance?
>
> Any comment is welcome.
>
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

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