Re: [AMBER] Amber20 sander speed difference between cmake and old configure method

From: David A Case <>
Date: Wed, 6 May 2020 12:22:33 -0400

On Wed, May 06, 2020, Charo del Genio wrote:

> on my machine, sander from AmberTools20 run much slower when compiled
> using the cmake system versus the old configure script.

Thanks for the report. It's possible that linking some shared libraries
(vs. loading static libs) could be the source, but that would be a
surprise, since none of those libraries is called much in a typical benchmark
calculation. FWIW, I don't see any speed difference between pmemd in
cmake vs legacy build -- don't know if you have tried that.

As far as I can see, the fortran optimization flags (-O3 -mtune_native)
are the same in the two builds, and I don't see obvious changes in the
link commands.

[I have just been running the "jac" benchmarks.]


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Received on Wed May 06 2020 - 09:30:02 PDT
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