Re: [QE-users] [SPAM] outRelax001.txt

I confirm: it runs on 2 nodes with 4 GPUs (of a big machine) Paolo On 17/04/2024 16:45, Paolo Giannozzi wrote: I think it is just a problem of memory: it's a rather big job Paolo PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning in the output) On 17/04/2024 11:20, Vor

Re: [QE-users] [SPAM] outRelax001.txt

I think it is just a problem of memory: it's a rather big job Paolo PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning in the output) On 17/04/2024 11:20, Vor st via users wrote: Dear users and developers,   calculation = 'relax'   etot_conv_thr =   6.00d-05  

[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.