[QE-users] could not find namelist &control

[Le Nhan Pham]

Hi there,

Your input is Q-CHEM, not QE. QCHEM snd QE are totally different.

Regards,

Nhan

On Fri., 4 Sep. 2020, 2:05 am Francesco Pietra, <chiendarret at gmail.com>
wrote:

> 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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