it's likely something wrong in your script then
On Fri, Mar 18, 2022 at 7:28 AM Juliette Newell <
juliette.newell.postgrad.manchester.ac.uk> wrote:
> 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
> >
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Fri Mar 18 2022 - 05:00:02 PDT
