Re: Fwd: Tuning QM-MM with namd-orca on one cluster node

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Thu Jan 31 2019 - 15:47:35 CST

My guess here is that a "slot" corresponds to a task, so you would want
ntasks=36 and cpus-per-task=1 for a pure MPI program.

Given how much slower you can expect ORCA to be, you can probably just run
NAMD with +p1 +CmiSleepOnIdle to get it out of the way.

Jim

On Thu, 31 Jan 2019, Francesco Pietra wrote:

> Are PAL4 and PAL8 expecting four or eight nodes, respectively, rather than
> cores?

>> There are not enough slots available in the system to satisfy the 4 slots
>> that were requested by the application:
>> /cineca/prod/opt/applications/orca/4.0.1/binary/bin/orca_gtoint_mpi
>
>
>> Either request fewer slots for your application, or make more slots
>> available
>> for use.
>
>
> Settings were
> qmConfigLine "! UKS BP86 RI SV def2/J enGrad PAL4 SlowConv" (or PAL8)
> qmConfigLine "%%output Printlevel Mini Print\[ P_Mulliken \] 1
> Print\[P_AtCharges_M\] 1 end"
>
>
> #SBATCH --nodes=1
> #SBATCH --ntasks=1
> #SBATCH --cpus-per-task=36
> #SBATCH --time=00:30:00

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