Thanks so much!
One question - would it be possible to find somewhere some tutorial
explaining how to properly install Amber22 on Ubuntu with Cuda support
for 2 GPU workstation?
I've just looked at the manual and found the instructions written in a
very general way. :-)
Many thanks in advance!
Cheers
Enrico
пн, 18 июл. 2022 г. в 15:03, Dr. Anselm Horn via AMBER <amber.ambermd.org>:
>
> Enrico,
>
> for installing a parallel version of Amber there is a section in the
> Amber manual (p. 23, "Using MPI and OpenMP") available; the general
> installation section provides some basic information, too.
>
> Maybe that helps.
>
> Best,
>
> Anselm
>
> Bioinformatik | NHR.FAU
> Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
> Germany
>
>
> Am 18.07.2022 um 14:10 schrieb Enrico Martinez via AMBER:
> > Actually I could find only
> > sander sander.LES
> > but no sander.mpi (assuming that it was installed using conda!)
> > Could you please provide me with some tutorial?
> > Yours with thanks
> > Enrico
> >
> > пн, 18 июл. 2022 г. в 12:00, Carlos Simmerling <carlos.simmerling.gmail.com>:
> >>
> >> Yes using MPI
> >>
> >> On Mon, Jul 18, 2022, 5:49 AM Enrico Martinez via AMBER <amber.ambermd.org> wrote:
> >>>
> >>> Dear Amber Users!
> >>> I am testing molecular dynamics with Amber on a local Linux multi-cpu
> >>> workstation equipped additionally with 2 GPUs and Nvidia cards. Since
> >>> we still do not have the license of Amber, I could run test
> >>> simulations using the sander of the Amber Tools. Is it possible to use
> >>> several cpus via executing sander to speed-up the calculations ?
> >>> Many thanks in advance
> >>> Enrico
> >>>
> >>> _______________________________________________
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> >
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> >
>
>
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Received on Thu Aug 04 2022 - 13:34:42 PDT
