<div dir="ltr">Dear Paolo,<div><br></div><div>Thank you for your quick reply.</div><div>I've just checked and with the usual CPU version this does not occur. The forces are correctly computed.</div><div><br></div><div><br></div><div>Michele</div><div><br></div><div><br></div><div><br></div><div><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><font size="2" face="arial, helvetica, sans-serif">--<br>Michele Re Fiorentin, PhD<br> <br>Istituto Italiano di Tecnologia (IIT)<br>Center for Sustainable Future Technologies @ PoliTO<br>via Livorno 60<br>10144 Torino (Italy)</font></div><div dir="ltr"><font size="2" face="arial, helvetica, sans-serif">tel: +39 0110904333<br>email: <a href="mailto:michele.refiorentin@iit.it" style="color:rgb(17,85,204)" target="_blank">michele.refiorentin@iit.it</a></font></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 13 mag 2020 alle ore 12:32 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">On Wed, May 13, 2020 at 12:28 PM Michele Re Fiorentin <<a href="mailto:michele.refiorentin@iit.it" target="_blank">michele.refiorentin@iit.it</a>> wrote:<br></div><div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div></div><div>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.</div></div></div></div></blockquote><div><br></div><div>and do you get the same results with the usual CPU version?</div><div><br></div><div>Paolo</div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div> I'll attach the input file below.</div><div>Though starting with a previously relaxed geometry, when computing the forces on atoms, I get very strange results <br></div><br><br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"> Forces acting on atoms (cartesian axes, Ry/au):<br> atom 1 type 1 force = -79.36264506 58.50564927 193.21862563<br> atom 2 type 1 force = 151.48848433 -95.71164712 156.42915271<br> atom 3 type 1 force = -157.75453419 75.13372814 255.59098655<br> atom 4 type 1 force = 57.72287892 -37.54582029 50.45982033<br> atom 5 type 2 force = -36.81532728 18.06988603 22.16454482<br> atom 6 type 2 force = 46.90240002 -28.89575882 59.34996427<br> atom 7 type 1 force = 92.73157800 -66.52542242 226.46207068<br> atom 8 type 1 force = -143.89224269 92.18337180 266.85779603<br> atom 9 type 1 force = 112.08721764 -53.83773401 359.49265886<br> atom 10 type 1 force = -83.72081022 59.21267373 281.55587127<br> atom 11 type 2 force = 57.99370828 -32.75316399 86.22952848<br> atom 12 type 2 force = -17.38070774 12.16423769 174.19405690 </blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"> </blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"> Total force = 664.738235 Total SCF correction = 0.000155</blockquote><div><div><br></div><div>This does not happen if I use esm_bc= 'pbc'.</div><div>Could you please help me by pointing out what I am missing?</div><div>Thank you very much!</div><div>All the best,</div><div><br></div><div><br></div><div>Michele</div><div><br></div><div><br></div><div>INPUT FILE:</div><div><br></div><div><div>&CONTROL</div><div> calculation = 'scf'</div><div> wf_collect = .true.</div><div> nstep = 1000</div><div> outdir = './Cu2Sb_esm3/'</div><div> prefix = 'Cu2Sb_esm3'</div><div> etot_conv_thr = 0.0001</div><div> forc_conv_thr = 0.001</div><div> pseudo_dir = '/m100/home/userexternal/mrefiore/espresso/pseudo'</div><div> tprnfor = .true.</div><div>/</div><div>&SYSTEM</div><div> ibrav = 6</div><div> celldm(3) = 7.43772</div><div> celldm(1) = 7.6222</div><div> ntyp = 2</div><div> nat = 12</div><div> ecutwfc = 34</div><div> ecutrho = 340</div><div> occupations = 'smearing'</div><div> degauss = 0.002</div><div> smearing = 'gaussian'</div><div> nosym<span style="white-space:pre-wrap"> </span>= .true.</div><div> assume_isolated = 'esm'</div><div> esm_bc = 'bc3'</div><div> esm_w = 0.</div><div> tot_charge = 0.</div><div>/</div><div>&ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1e-08</div><div> mixing_mode = 'local-TF'</div><div> mixing_beta = 0.3</div><div>/</div><div><br></div><div><br></div><div>ATOMIC_SPECIES</div><div>Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF</div><div>Sb 121.76 Sb.pbe-n-rrkjus_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS angstrom</div><div>Cu 0.0000000000 0.0000000000 -3.1585705000 0 0 0</div><div>Cu 2.0172032430 2.0172032300 -3.1585704420 0 0 0</div><div>Cu 2.0164553070 0.0007474290 -1.5374613730 0 0 0</div><div>Cu 0.0007492090 2.0164535650 -4.7798157180 0 0 0 </div><div>Sb 2.0170967170 0.0001063070 -5.0090138370 0 0 0</div><div>Sb 0.0000000000 2.0171039870 -1.3080844460 0 0 0</div><div>Cu 0.0002346720 0.0002478990 3.0428563360 </div><div>Cu 2.0169301130 2.0169338950 3.0428562230 </div><div>Cu 2.0170039260 0.0001702910 4.5612774790 </div><div>Cu 0.0001708180 2.0169938130 1.4073471570 </div><div>Sb 2.0169996630 0.0001688030 1.1709124870 </div><div>Sb 0.0002762610 2.0169228960 5.0110138370 </div><div><br></div><div>K_POINTS automatic</div><div>8 8 1 1 1 0</div></div><div><br></div><div><br></div><div><br></div><div><br clear="all"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><font size="2" face="arial, helvetica, sans-serif">--<br>Michele Re Fiorentin, PhD<br> <br>Istituto Italiano di Tecnologia (IIT)<br>Center for Sustainable Future Technologies @ PoliTO<br>via Livorno 60<br>10144 Torino (Italy)</font></div><div dir="ltr"><font size="2" face="arial, helvetica, sans-serif">tel: +39 0110904333<br>email: <a href="mailto:michele.refiorentin@iit.it" style="color:rgb(17,85,204)" target="_blank">michele.refiorentin@iit.it</a></font></div></div></div></div></div></div></div></div></div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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