Re: [AMBER] Regarding restarting from RST files using pmemd.cuda

From: Daniel Roe <>
Date: Mon, 19 Aug 2019 08:22:51 -0400


On Mon, Aug 19, 2019 at 6:57 AM Midhun K Madhu <> wrote:
> My question is, is it fine to consider the restart file(.rst) generated at
> the end of the first step to start the next step using pmemd.cuda program?
> Will it be a continuous run? As there is another option of pmemd.cuda.DPFP
> which will give more accurate restart files, I am a bit concerned about the
> restart files generated using pmemd.cuda.

The (default NetCDF) restarts from pmemd.cuda are written with full
double precision, just like the restarts from CPU pmemd; there really
is no "more accurate" than that. Is there a specific reason you are
concerned about restart files from pmemd.cuda? Have you seen strange
behavior etc?

> Also, what is the difference between pmemd.cuda and pmemd.cuda.SPFP?

Typically the former is a soft link to the latter. The SPFP refers to
the single-precision/fixed-precision model - for more details see


> regards,
> --
> Ph.D Student
> Dept. of Biological Sciences
> IISER Bhopal
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> AMBER mailing list

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Received on Mon Aug 19 2019 - 05:30:03 PDT
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