[QE-users] could not find namelist &control

[Giuseppe Mattioli]

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
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E-mail: <giuseppe.mattioli at ism.cnr.it>