On Wed, May 13, 2020 at 12:28 PM Michele Re Fiorentin < michele.refioren...@iit.it> wrote:
> I'm currently trying to run the gpu-accelerated version of QE 6.5 (on the > brand new CINECA Marconi100 cluster). I have tried to simulate a slab with > assume_isolated='esm', esm=bc='bc3' and zero total charge. > and do you get the same results with the usual CPU version? Paolo > I'll attach the input file below. > Though starting with a previously relaxed geometry, when computing the > forces on atoms, I get very strange results > > > Forces acting on atoms (cartesian axes, Ry/au): >> atom 1 type 1 force = -79.36264506 58.50564927 >> 193.21862563 >> atom 2 type 1 force = 151.48848433 -95.71164712 >> 156.42915271 >> atom 3 type 1 force = -157.75453419 75.13372814 >> 255.59098655 >> atom 4 type 1 force = 57.72287892 -37.54582029 >> 50.45982033 >> atom 5 type 2 force = -36.81532728 18.06988603 >> 22.16454482 >> atom 6 type 2 force = 46.90240002 -28.89575882 >> 59.34996427 >> atom 7 type 1 force = 92.73157800 -66.52542242 >> 226.46207068 >> atom 8 type 1 force = -143.89224269 92.18337180 >> 266.85779603 >> atom 9 type 1 force = 112.08721764 -53.83773401 >> 359.49265886 >> atom 10 type 1 force = -83.72081022 59.21267373 >> 281.55587127 >> atom 11 type 2 force = 57.99370828 -32.75316399 >> 86.22952848 >> atom 12 type 2 force = -17.38070774 12.16423769 >> 174.19405690 > > > > Total force = 664.738235 Total SCF correction = 0.000155 > > > This does not happen if I use esm_bc= 'pbc'. > Could you please help me by pointing out what I am missing? > Thank you very much! > All the best, > > > Michele > > > INPUT FILE: > > &CONTROL > calculation = 'scf' > wf_collect = .true. > nstep = 1000 > outdir = './Cu2Sb_esm3/' > prefix = 'Cu2Sb_esm3' > etot_conv_thr = 0.0001 > forc_conv_thr = 0.001 > pseudo_dir = '/m100/home/userexternal/mrefiore/espresso/pseudo' > tprnfor = .true. > / > &SYSTEM > ibrav = 6 > celldm(3) = 7.43772 > celldm(1) = 7.6222 > ntyp = 2 > nat = 12 > ecutwfc = 34 > ecutrho = 340 > occupations = 'smearing' > degauss = 0.002 > smearing = 'gaussian' > nosym = .true. > assume_isolated = 'esm' > esm_bc = 'bc3' > esm_w = 0. > tot_charge = 0. > / > &ELECTRONS > electron_maxstep = 200 > conv_thr = 1e-08 > mixing_mode = 'local-TF' > mixing_beta = 0.3 > / > > > ATOMIC_SPECIES > Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF > Sb 121.76 Sb.pbe-n-rrkjus_psl.1.0.0.UPF > > ATOMIC_POSITIONS angstrom > Cu 0.0000000000 0.0000000000 -3.1585705000 0 0 0 > Cu 2.0172032430 2.0172032300 -3.1585704420 0 0 0 > Cu 2.0164553070 0.0007474290 -1.5374613730 0 0 0 > Cu 0.0007492090 2.0164535650 -4.7798157180 0 0 0 > Sb 2.0170967170 0.0001063070 -5.0090138370 0 0 0 > Sb 0.0000000000 2.0171039870 -1.3080844460 0 0 0 > Cu 0.0002346720 0.0002478990 3.0428563360 > Cu 2.0169301130 2.0169338950 3.0428562230 > Cu 2.0170039260 0.0001702910 4.5612774790 > Cu 0.0001708180 2.0169938130 1.4073471570 > Sb 2.0169996630 0.0001688030 1.1709124870 > Sb 0.0002762610 2.0169228960 5.0110138370 > > K_POINTS automatic > 8 8 1 1 1 0 > > > > > -- > Michele Re Fiorentin, PhD > > Istituto Italiano di Tecnologia (IIT) > Center for Sustainable Future Technologies @ PoliTO > via Livorno 60 > 10144 Torino (Italy) > tel: +39 0110904333 > email: michele.refioren...@iit.it > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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