[AMBER] AMBER v18 on BG/Q

From: Pratul Agarwal <pratul.agarwal-lab.org>
Date: Thu, 17 Jan 2019 23:36:04 +0000

Any suggestions on how to compile AMBER v18 on BG/Q?

./configure --full-help and a quick search didn't reveal anything useful. Tried with "-mpi gnu" but it fails while configuring NetCDF, is it possible to compile without NetCDF?

PS: We are fully aware that GPUs and other platforms are more suitable for regular MD. We are running QM/MM calculations, and wondering if sander with GAMESS-US/NWChem on BG/Q might be worth a try. 

--
Pratul K. Agarwal, Ph.D.
(Editorial Board Member: PLoS ONE, Microbial Cell Factories)
Web: http://www.agarwal-lab.org/
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Received on Thu Jan 17 2019 - 16:00:02 PST
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