Re: namd3

From: Giacomo Fiorin (
Date: Mon Feb 21 2022 - 09:46:01 CST

I believe you can, if you have the CUDASOA code turned off. But it
wouldn't be a good idea, because the NAMD 3 branch was forked from NAMD 2.x
before NAMD 2.14 was released: so 2.14 contains a more recent version of
Colvars than 3.0 alpha. At this time, NAMD version numbers do not always
indicate a monotonic increase.

In general, for a CPU based run or a CPU+GPU *hybrid* run, you're better
off with NAMD 2.14. Use 3.0 when you want to keep everything on the GPU
for maximum speed.


On Mon, Feb 21, 2022 at 8:21 AM Gisele Strieder Philippsen <> wrote:

> Hi,
> I need to run NAMD3 with the COLVARS module on a multicore computer
> without a GPU device installed. Is there a way to do this?
> Thanks.
> Best regards,
> Gisele

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