[AMBER] Compiling Amber18 AmberTools19 on CentOS 7

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Thu, 25 Jun 2020 09:02:03 +0000

So I’ve found myself in a position where I need to compile amber and ambertools on a server running CentOS 7.

After some trial and error I managed to find a computation of gnu gcc and openmpi that worked. Configuration ran smoothly, patches installed, miniconda was installed and did what it was supposed to, configuration completes without complaints.

However, at this particular center/server I find that I have access to different compilers, including the GNU project, Portland Group and Intel compilers. I have previously opted for the gnu compilers on linux machines and gnu or (apple) clang on Mac. This time I find myself a bit less sure on what to choose. I have seen other servers/centers using the intel compilers and I suspect that there might be some performance considerations?

What I am looking for is guidance regarding pros and cons of GNU/Intel here, particular with regards to the MPI compilation. For this purpose I seem to have openmpi and intelmpi as my options.

Particular input regarding tested versions of compilers/combinations would also be gratefully appreciated.

Best regards
// Gustaf

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Received on Thu Jun 25 2020 - 02:30:03 PDT
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