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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Received on Thu Aug 04 2022 - 13:34:34 PDT
