[QE-users] [SPAM] GPU for QE
Dear users and developers, How can i add GPU in this input/slurm? Or i need plugin for QE? Bes regards, -- Vorobyev Stepan ITMO university , Infochemistry science centre TiO2101.slurm Description: Binary data calculation = 'relax' etot_conv_thr = 6.00d-05 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' tprnfor = .true. tstress = .true. verbosity = 'high' tefield = .true. dipfield = .true. wf_collect = .true. !max_seconds = 64800 / degauss = 0.02 ecutrho = 5.00d+02 ecutwfc = 5.00d+01 ibrav = 0 nat = 384 !nosym = .true. !nspin = 2 ntyp = 2 occupations = 'smearing' smearing = 'gaussian' vdw_corr = 'DFT-D3' edir= 3 emaxpos = 0.85 eopreg = 0.0304432958 eamp= 0.0 / !conv_thr = 1.20d-09 electron_maxstep = 300 mixing_beta = 4.00d-01 / / / ATOMIC_SPECIES O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF ATOMIC_POSITIONS crystal O 0.0876560.9284370.000 0 0 O 0.0876560.4284370.000 0 0 O 0.3376560.9284370.000 0 0 O 0.3376560.4284370.000 0 0 O 0.5876560.9284370.000 0 0 O 0.5876560.4284370.000 0 0 O 0.8376560.9284370.000 0 0 O 0.8376560.4284370.000 0 0 O 0.9626560.1784380.000 0 0 O 0.9626560.6784380.000 0 0 O 0.2126560.1784380.000 0 0 O 0.2126560.6784380.000 0 0 O 0.4626560.1784380.000 0 0 O 0.4626560.6784380.000 0 0 O 0.7126560.1784380.000 0 0 O 0.7126560.6784380.000 0 0 Ti 0.0876560.3419790.0221450 0 0 Ti 0.0876560.8419790.0221450 0 0 Ti 0.3376560.3419790.0221450 0 0 Ti 0.3376560.8419790.0221450 0 0 Ti 0.5876560.3419790.0221450 0 0 Ti 0.5876560.8419790.0221450 0 0 Ti 0.8376560.3419790.0221450 0 0 Ti 0.8376560.8419790.0221450 0 0 Ti 0.9626560.0919790.0221450 0 0 Ti 0.9626560.5919790.0221450 0 0 Ti 0.2126560.0919790.0221450 0 0 Ti 0.2126560.5919790.0221450 0 0 Ti 0.4626560.0919790.0221450 0 0 Ti 0.4626560.5919790.0221450 0 0 Ti 0.7126560.0919790.0221450 0 0 Ti 0.7126560.5919790.0221450 0 0 O 0.0876560.0742710.0266800 0 0 O 0.0876560.5742710.0266800 0 0 O 0.3376560.0742710.0266800 0 0 O 0.3376560.5742710.0266800 0 0 O 0.5876560.0742710.0266800 0 0 O 0.5876560.5742710.0266800 0 0 O 0.8376560.0742710.0266800 0 0 O 0.8376560.5742710.0266800 0 0 O 0.9626560.3242710.0266800 0 0 O 0.9626560.8242710.0266800 0 0 O 0.2126560.3242710.0266800 0 0 O 0.2126560.8242710.0266800 0 0 O 0.4626560.3242710.0266800 0 0 O 0.4626560.8242710.0266800 0 0 O 0.7126560.3242710.0266800 0 0 O 0.7126560.8242710.0266800 0 0 O 0.9626560.0055210.0442890 0 0 O 0.9626560.5055210.0442890 0 0 O 0.2126560.0055210.0442890 0 0 O 0.2126560.5055210.0442890 0 0 O
[QE-users] [SPAM] outRelax001.txt
Dear users and developers, calculation = 'relax' etot_conv_thr = 6.00d-05 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' tprnfor = .true. tstress = .true. verbosity = 'high' tefield = .true. dipfield = .true. wf_collect = .true. !max_seconds = 64800 / degauss = 0.02 ecutrho = 5.00d+02 ecutwfc = 5.00d+01 ibrav = 0 nat = 192 !nosym = .true. !nspin = 2 ntyp = 2 occupations = 'smearing' smearing = 'gaussian' vdw_corr = 'dft-D3' edir = 3 emaxpos = 0.85 eopreg = 0.0357419858 eamp = 0.0 / !conv_thr = 1.20d-09 electron_maxstep = 300 mixing_beta = 4.00d-01 / / / ATOMIC_SPECIES O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF ATOMIC_POSITIONS crystal O 0.00 0.00 0.00 0 0 0 O 0.00 0.25 0.00 0 0 0 O 0.00 0.50 0.00 0 0 0 O 0.00 0.75 0.00 0 0 0 O 0.25 0.00 0.00 0 0 0 O 0.25 0.25 0.00 0 0 0 O 0.25 0.50 0.00 0 0 0 O 0.25 0.75 0.00 0 0 0 O 0.50 0.00 0.00 0 0 0 O 0.50 0.25 0.00 0 0 0 O 0.50 0.50 0.00 0 0 0 O 0.50 0.75 0.00 0 0 0 O 0.75 0.00 0.00 0 0 0 O 0.75 0.25 0.00 0 0 0 O 0.75 0.50 0.00 0 0 0 O 0.75 0.75 0.00 0 0 0 Ti 0.875000 0.00 0.014514 0 0 0 Ti 0.875000 0.25 0.014514 0 0 0 Ti 0.875000 0.50 0.014514 0 0 0 Ti 0.875000 0.75 0.014514 0 0 0 Ti 0.125000 0.00 0.014514 0 0 0 Ti 0.125000 0.25 0.014514 0 0 0 Ti 0.125000 0.50 0.014514 0 0 0 Ti 0.125000 0.75 0.014514 0 0 0 Ti 0.375000 0.00 0.014514 0 0 0 Ti 0.375000 0.25 0.014514 0 0 0 Ti 0.375000 0.50 0.014514 0 0 0 Ti 0.375000 0.75 0.014514 0 0 0 Ti 0.625000 0.00 0.014514 0 0 0 Ti 0.625000 0.25 0.014514 0 0 0 Ti 0.625000 0.50 0.014514 0 0 0 Ti 0.625000 0.75 0.014514 0 0 0 O 0.125000 0.125000 0.029028 0 0 0 O 0.125000 0.375000 0.029028 0 0 0 O 0.125000 0.625000 0.029028 0 0 0 O 0.125000 0.875000 0.029028 0 0 0 O 0.375000 0.125000 0.029028 0 0 0 O 0.375000 0.375000 0.029028 0 0 0 O 0.375000 0.625000 0.029028 0 0 0 O 0.375000 0.875000 0.029028 0 0 0 O 0.625000 0.125000 0.029028 0 0 0 O 0.625000 0.375000 0.029028 0 0 0 O 0.625000 0.625000 0.029028 0 0 0 O 0.625000 0.875000 0.029028 0 0 0 O 0.875000 0.125000 0.029028 0 0 0 O 0.875000 0.375000 0.029028 0 0 0 O 0.875000 0.625000 0.029028 0 0 0 O 0.875000 0.875000 0.029028 0 0 0 O 0.875000 0.00 0.085377 0 0 0 O 0.875000 0.25 0.085377 0 0 0 O 0.875000 0.50 0.085377 0 0 0 O 0.875000 0.75 0.085377 0 0 0 O 0.125000 0.00 0.085377 0 0 0 O 0.125000 0.25 0.085377 0 0 0 O 0.125000 0.50 0.085377 0 0 0 O 0.125000 0.75 0.085377 0 0 0 O 0.375000 0.00 0.085377 0 0 0 O 0.375000 0.25 0.085377 0 0 0 O 0.375000 0.50 0.085377 0 0 0 O 0.375000 0.75 0.085377 0 0 0 O 0.625000 0.00 0.085377 0 0 0 O 0.625000 0.25 0.085377 0 0 0 O
