[QE-users] could not find namelist &control

[Francesco Pietra]

Sorry for the confusion. Unfortunately AVOGADRO has no option to build the
input for QE making  a first attempt difficult. I am ORCA user and I
suspect a bug there with my molecules ("bond" breaking while OPT).
Therefore I wanted to try OPT+FREQ on another code.

On Thu, Sep 3, 2020 at 5:55 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> It looks like you're using the wrong code... :-D
>
> Your input does not resemble at all a QE input.
> HTH
> Giuseppe
>
> Quoting Francesco Pietra <chiendarret at gmail.com>:
>
> > New to QE I am trying a geom optimization at low level.
> >
> > INPUT
> > $rem
> >    JOBTYPE Opt
> >    EXCHANGE M062X
> >    BASIS 3-21G
> >    GUI=2
> > $end
> >
> > $comment
> > Title
> > $end
> >
> > $molecule
> >    1 1
> >    C        1.90540        0.47370       -0.07550
> > ....
> > ............
> > H        2.25410       -1.41240       -0.86170
> > $end
> >
> > JOB (SLURM, trying to run on all 36 cores of the single node)
> > #!/bin/bash
> > #SBATCH --time=00:30:00        # Walltime in hh:mm:ss
> > #SBATCH --nodes=1              # Number of nodes
> > #SBATCH --ntasks-per-node=36   # Number of MPI ranks per node
> > #SBATCH --cpus-per-task=1      # Number of OpenMP threads for each MPI
> > process/rank
> > #SBATCH --mem=118000           # Per nodes memory request (MB)
> > #SBATCH --account=xxxx
> > #SBATCH --job-name=9-opt
> > #SBATCH --output 9-opt.out
> > #SBATCH --error 9-opt.err
> > #SBATCH --partition=gll_usr_prod
> >
> > module purge
> > module load profile/phys
> > module load autoload qe/6.3
> >
> > export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
> > export MKL_NUM_THREADS=${OMP_NUM_THREADS}
> >
> > mpirun pw.x -npool 1 -input 9-opt.qcin > 9-opt.log
> >
> > ERROR
> > ......... Parallel version (MPI & OpenMP), running on      36 processor
> > cores
> >      Number of MPI processes:                36
> >      Threads/MPI process:                     1
> >
> >      MPI processes distributed on     1 nodes
> >      R & G space division:  proc/nbgrp/npool/nimage =      36
> >      Reading input from 9-opt.qcin
> >
> >      Error in routine  read_namelists (2):
> >       could not find namelist &control
> >
> >
> > Thanks for advice
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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