[AMBER] A script to build Amber on a Cray EX supercomputer with AMD GPU support

From: Cristian Di Pietrantonio via AMBER <amber.ambermd.org>
Date: Wed, 28 Jun 2023 17:05:56 +0800

Dear all,

My name is Cristian Di Pietrantonio and I work for the Pawsey
Supercomputing Research Centre located in Perth, Western Australia.

I spent a couple of days trying to build Amber with AMD GPU support for
our Cray supercomputer. I have followed the instructions present on the
page https://ambermd.org/GPUSupport.php , but those were not enough. I
encountered several issues. Some of them are Cray specific, others are
more general. In particular, I have found that the HIP patch corrupts
some parts of the source code or the CMakeLists.txt files. I tried
reversed these changes by restoring the original files (the version
previous to applying the patch) and seems to work (in that the code
compiles).  I noticed these issues because of compilation errors, but
there might be changes that went unnoticed. For this reason I ask you to
double check the HIP patch, or please to point out if I am doing
anything wrong.

I put together a BASH script that implements the process I followed to
compile Amber with HIP support. Here is the link to a GitHub Gist:


Near the top there are a few comments describing the issues in more detail.

Best Regards,

Cristian Di Pietrantonio
> Supercomputing Applications Specialist
. Pawsey Supercomputing Research Centre
EMAIL: cdipietrantonio[at]pawsey.org.au
ADDRESS: 26 Dick Perry Avenue, Technology Park, Kensington, WA, 6151
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Received on Wed Jun 28 2023 - 02:30:02 PDT
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