Re: [AMBER] Cpptraj watershell CUDA

From: Daniel Roe <>
Date: Tue, 3 Sep 2019 10:00:29 -0400


As Elvis indicated, cpptraj can have different extensions based on how
it was configured. If configured with CUDA, cpptraj will contain the
extension '.cuda' (e.g. cpptraj.MPI.cuda). So if you haven't already,
configure with the -cuda flag and build.

Big caveat: I have not really tested the closest/watershell code on
more modern GPUs (e.g. the 10XX series) yet, so definitely benchmark
with a few frames first. It's entirely possible you'll get more
speedup using the OpenMP version. Should still be faster on the older
SM graphics cards though.


On Mon, Sep 2, 2019 at 5:30 AM Max Knicker <> wrote:
> Dear Amber developers,
> I want to run the command cpptraj watershell and use the CUDA
> parallelization but I don't know how.
> I have a watershell.ptraj file and execute it in the terminal with
> --> cpptraj < watershell.ptraj
> and when I include the -cuda flag I get an error that the topology -cuda
> could not be opened.
> How should I execute the command to use the cuda parallelization ?
> Thanks a lot for help
> Max K.
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Received on Tue Sep 03 2019 - 07:30:02 PDT
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