[AMBER] CUDA and Amber 18

From: Beale, John <John.Beale.stlcop.edu>
Date: Mon, 16 Jul 2018 12:15:46 +0000

I have installed Amber 18 on my workstation. Amber 16 is still on the system, but nothing points to it in the bashrc file. All of the entries in the bashrc file point to Amber 18. I have been trying to run dynamics simulations with Amber 18 using pmemd.cuda.MPI. I have noticed that when I use the pmemd.cuda.MPI file, the simulation runs on Amber 16. I have tried running experiments with pmemd.MPI and sander.MPI, and (in the pmemd.MPI case) as long as I do not use CUDA the experiments execute on Amber 18. I am assuming from these results that if removed Amber 16 from my workstation pmemd.cuda.MPI would not execute at all?

Has anyone else noticed this error? Is there a workaround for it?


John Beale

John M. Beale, Jr., Ph.D.
Professor of Medicinal Chemistry
St. Louis College of Pharmacy
314-446-8461 (Office)
314-315-0409 (Cellular)

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Received on Mon Jul 16 2018 - 05:30:02 PDT
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