please ignore the email sent. Sorry for the inconvenience.
On 2025-11-25 16:18, Priyasha Majee wrote:
> -------- Original Message --------
>
> SUBJECT:
> Re: Fwd: Re: [Ticket#0289708] Error in plumed
>
> DATE:
> 2025-11-25 16:16
>
> FROM:
> Priyasha Majee <22d0186.iitb.ac.in>
>
> TO:
> Abhisek Jana <20004055.iitb.ac.in>
>
> Dear sir,
>
> Thank you for your suggestion. I have loaded the plumed module and
> tried for running. It was stopping after some time. Can you check the
> log file and give me any suggestions regarding this? The location of
> the job is:
> /home/piu123/scratch/abhisek/smdhb/unmod/plumed. The server is narval.
>
> Thanks and regards,
>
> Priyasha
>
> On 2025-11-13 11:27, Priyasha Majee wrote:
>
> -------- Original Message --------
>
> SUBJECT:
> Re: [Ticket#0289708] Error in plumed
>
> DATE:
> 2025-11-12 22:00
>
> FROM:
> Daniel Stubbs via The Alliance Support <support.tech.alliancecan.ca>
>
> TO:
> Priyasha Majee <22d0186.iitb.ac.in>
>
> Hi,
> A further suggestion from a colleague who's familiar with Amber and
> Plumed:
> "pmemd from the old AMBER module he is loading will not run on H100
> GPUs even without PLUMED. He should use amber-pmemd/24.3. This alone
> may resolve the issue.
> pmemd has built-in support for PLUMED, but I'm not certain it supports
> all PLUMED functionality."
> Of course since you're on Narval you're using A100 GPUs, not H100s.
> Regards,
> Daniel
>
> --
> Daniel Stubbs
> Digital Research Alliance of Canada | Alliance de recherche numérique
> du Canada
> Calcul Québec: Université de Montréal
>
> View your tickets here / Voyez vos billets ici:
> https://support.alliancecan.ca/otrs/customer.pl
>
> 2025-11-12 11:14 (America/Toronto) - Daniel Stubbs via The Alliance
> Support wrote:
>
> Hi,
> The source of the problem may simply be that you didn't load a plumed
> module, so
> try
> module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3
> amber/20.12-20.15
> plumed/2.7.6
> in your job submission script.
> Regards,
> Daniel
>
> --
> Daniel Stubbs
> Digital Research Alliance of Canada | Alliance de recherche numérique
> du Canada
> Calcul Québec: Université de Montréal
>
> View your tickets here / Voyez vos billets ici:
> https://support.alliancecan.ca/otrs/customer.pl
>
> 2025-11-12 01:15 (America/Toronto) - Priyasha Majee wrote:
>
> Sir it was narval
>
> On 2025-11-11 20:40, Daniel Stubbs via The Alliance Support wrote:
>
> Hi,
> What cluster are you using?
> Regards,
> Daniel
>
> --
> Daniel Stubbs
> Digital Research Alliance of Canada | Alliance de recherche numérique
> du Canada
> Calcul Québec: Université de Montréal
>
> View your tickets here / Voyez vos billets ici:
> https://support.alliancecan.ca/otrs/customer.pl
>
> 2025-11-11 01:34 (America/Toronto) - Priyasha Majee wrote:
>
> Dear sir,
>
> I was trying to run a steered molecular dynamics using HBond as a
> Collective variable. I have applied plumed=1 and plumed.dat file to
> supply the multiple CVs. It is showing some error as:
>
> Error: you are trying to use an invalid plumed object.
>
> check your PLUMED_KERNEL environment variable.
>
> The location of the job is:
> /home/piu123/scratch/abhisek/smdhb/unmod/plumed. Can you please help
> me
> with this.
>
> Thanks and regards,
>
> Priyasha
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Received on Tue Nov 25 2025 - 03:00:02 PST
