[QE-users] could not find namelist &control

[Francesco Pietra]

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
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