Re: [AMBER] CUDA and Amber 18

From: Darrin York <>
Date: Mon, 16 Jul 2018 08:36:55 -0400

Hi John,

You can have multiple versions of AMBER installed and running. However,
you need to specify your AMBERHOME environmental variable accordingly.
You can do it by running the “amber.csh” (if you have csh) or “”
(if you have sh) file in your AMBER installation directory.

For example, if you install your AMBER16 in ~/home/user/amber16 and
AMBER18 in ~/home/user/amber18

To run AMBER16

csh ~/home/user/amber16/amber.csh

---and then run your simulations

To run AMBER18

csh ~/home/user/amber18/amber.csh

---and then run your simulations

I hope this helps!


On 07/16/2018 08:15 AM, Beale, John wrote:
> 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?
> Cheers!
> 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)
> _______________________________________________
> AMBER mailing list

Darrin M. York                    : Henry Rutgers University Professor
                                   : Director, Cyberlearning
Center for Integrative Proteomics :    Innovation & Research Center
    Research and Department of     : Director, Laboratory for
    Chemistry & Chemical Biology   :    Biomolecular Simulation Research
Rutgers, the State University     :
    of New Jersey                  :    fax:     +1-732-445-4320
174 Frelinghuysen Road            :    phone:   +1-848-445-5199
Piscataway, NJ 08854   USA        :
AMBER mailing list
Received on Mon Jul 16 2018 - 06:00:04 PDT
Custom Search