[AMBER] Questions regarding the installation process

From: Elahi, Pascal \(Pawsey, Kensington WA\) via AMBER <"Elahi,>
Date: Mon, 9 Jan 2023 02:28:48 +0000

I am trying to install amber.20 via spack but I have found the underlying configuration files that need to be patched very confusing. Could you provide some guidance and perhaps point to some documentation that would answer the following questions:

  * Why are some executables grouped together in a fashion such that to ensure the Makefile contains instructions to build the executable the configure script must be passed stuff like -mpi​ but not -openmp​? The grouping of executables is hard to parse as it is just located in configure2 in amber tools as far as I can tell.
  * I thought I had setup the spack recipe to build most of the desired executables but found that there is the noticeable absence of sander.MPI. This executable based on configure2​ seems to be built in isolation when configure​ is run so as to only build sander. Why? What is the best approach to build all relevant executables and the MPI variants (if present)?

Thanks again for any insight you can provide.

Dr. Pascal Jahan Elahi
Supercomputing Applications Specialist
Pawsey Supercomputing Research Centre
Kensington / Noongar Country
I acknowledge the Traditional Owners and Custodians of the lands, the Whadjuk people of the Noongar Nation, on which I live and work, and pay my respect to Elders past, present, and emerging.

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Received on Sun Jan 08 2023 - 18:30:02 PST
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