Hello,
Thank you for getting back to me. I ran that command within a script which I have used.
Thank you for your help,
Best wishes,
Juliette
________________________________
From: Carlos Simmerling <carlos.simmerling.gmail.com>
Sent: 18 March 2022 11:18
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] T-REMD
that error message is not from Amber, it is from your OS.
are you saying that you typed in exactly this at the command prompt? or did
you use some other script or way of starting the job?
| mpirun -n $NSLOTS pmemd.cuda.MPI -O \ -ng 24 group.groupfile
On Fri, Mar 18, 2022 at 5:57 AM Juliette Newell <
juliette.newell.postgrad.manchester.ac.uk> wrote:
> Dear Amber Users,
>
> I am currently trying to run a T-REMD simulation, with 24 replicas.
>
> I have managed to fun the simulation with sander using the command:
> mpirun -n $NSLOTS sander.MPI -O \ -ng 24 group.groupfile
> However the run time is too long.
>
> I would like to use pmemd.cuda. When running:
> mpirun -n $NSLOTS pmemd.cuda.MPI -O \ -ng 24 group.groupfile
>
> I get an error:
> Pseudo-terminal will not be allocated because stdin is not a terminal.
>
> Is anyone able to help with this?
>
> Best wishes,
> Juliette
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Fri Mar 18 2022 - 04:30:02 PDT
