which thermostat did you use? also, did you read velocities from the input
coordinates? these are two places that can be affected by the seed.
On Fri, Feb 4, 2022 at 9:09 AM Dr. Anselm Horn <anselm.horn.fau.de> wrote:
> Dear Amber experts,
>
> I have a short question regarding the random number generator for
> initial velocities (TEMPi) on GPUs:
>
> I ran two MD simulations in a periodic solvent box starting from a
> minimized structure, with weak-temperature coupling (NTT=1) and an
> initial temperature of 50 K (TEMPi=50.0); for each simulation, I used
> an explicit, but different random number seed (ig=NNN). I used the
> executable pmemd.cuda_DPFP (Amber20, patch12) on a A40-GPU, since my
> original intention was to test whether system relaxation might be save
> on GPUs.
>
> The resulting trajectories of the two runs, however, were identical,
> although different random seeds were used.
>
> Is the ig-seed not used on GPUs, or for NTT=1 in general?
>
> Maybe I misunderstood the section 21.6.7 in the Amber manual about
> temperature regulation...
> I did not check ig=-1 up to now, though.
>
> Best regards,
>
> Anselm
>
> Bioinformatik | NHR.FAU
> Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
> Germany
>
>
>
>
>
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Received on Fri Feb 04 2022 - 07:30:02 PST
