-------- 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 - 03:00:03 PST
