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, <[email protected]> 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 < > [email protected]> 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 <[email protected]>: >> >> > 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: <[email protected]> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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