Are you running replica exchange? If not, you should be using pmemd.cuda instead of pmemd.cuda.MPI
Best,
Vinícius Wilian D. Cruzeiro, PhD
Scientist II, Computational Chemistry
Architect Therapeutics
Twitter: .vwcruzeiro
________________________________
From: Hoang, Oanh Tu via AMBER <amber.ambermd.org>
Sent: Thursday, January 4, 2024 9:51 AM
To: cyz228615.chemistry.iitd.ac.in <cyz228615.chemistry.iitd.ac.in>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Regarding constant pH md simulation with Amber18
Hello,
how does your input look like and what error do u get?
Best,
Tu
________________________________
From: cyz228615--- via AMBER <amber.ambermd.org>
Sent: Thursday, January 4, 2024 6:36:56 PM
To: AMBER Mailing List
Subject: [AMBER] Regarding constant pH md simulation with Amber18
Hello,
I am trying to do a constant pH MD simulation with Amber18. I am unable
to understand that pmemd.cuda.MPI is not working if I am applying
constant pH input parameters mainly, icnstph=1 or 2, nothing worked. I
do not understand the reason for it. When I am using cpu only, the
required cpout file is generating but when I am using gpu this file is
not generating. I do not understand how to solve it.
If you can suggest something then it will be really helpful for me.
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Received on Thu Jan 04 2024 - 13:30:02 PST
