[AMBER] MacOS pmemd.cuda

From: Kadir Ozcan <Kadir.Ozcan.jefferson.edu>
Date: Thu, 29 Mar 2018 19:21:22 +0000


My PI has recently purchased Amber16 and I am attempting to run GPU accelerated MD using pmemd, as non-GPU pmemd is giving me at most 10 ns/day for my simulation. Is it possible to use GPU accelerated pmemd on MacOS High Sierra Version 10.13.1 (17B1003)? I have an Intel HD Graphics 630 1536 MB. I’ve already configured, installed, and tested AmberTools17 as well as Amber16 by following the instructions in the manual I was able to successfully install GPU accelerated pmemd using “./configure -macAccelerate clang", followed by "make install” and “make test”. However when I enter “pmemd.cuda” into the terminal, I am told "command not found”. Thank you in advance.

Kadir Ozcan

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Received on Thu Mar 29 2018 - 12:30:03 PDT
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