<div dir="ltr"><div class="gmail_default" style="font-size:small;color:#351c75">Dear Paulo,</div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75">Thank you very much for your reply. I want to do BOMD so I used electron_dynamics = 'cg'. What is wrong about it? </div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font size="2" color="#351c75">Yours sincerely,</font></div>
<div><font size="2" color="#351c75">Zahra </font></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 7, 2020 at 12:01 PM Zahra Nourbakhsh <<a href="mailto:z.nourbakhsh@gmail.com">z.nourbakhsh@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Dear Lorenzo</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Yes, I know many people use cp.x parallel but as I mentioned this problem occurs for me when I use version 6.4 and 6.3; for qe-6.1, I don't have this problem and I don't know about other versions.</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"> </div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Here are some lines of my BOMD calculations using</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"> </div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">srun -n 16 cp.x <in</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">and </div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">srun -n 32 cp.x <in</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">for 16 cores:</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default"><span style="font-size:small;color:rgb(53,28,117)"> </span><font color="#000000" size="1"> nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0<br> <br> nfi tempp E -T.S-mu.nbsp +K_p #Iter<br>Step 1 0 -550.100617 -550.100617 -550.100617 42<br>Step 2 0 -550.100617 -550.100617 -550.100617 6<br>Step 3 0 -550.100617 -550.100617 -550.100617 6<br><br> MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)<br> MAIN: 0.000000D+00 0.1D-05 0.484306D-10 0.1D-07 0.000000D+00 0.1D+11<br> MAIN: convergence achieved for system relaxation<br><br> * Physical Quantities at step: 4<br> Pressure of Nuclei (GPa) 0.00000 4<br> Pressure Total (GPa) -3.80754 4<br>NOTE: eigenvalues are not computed without ortho<br><br><br> total energy = -550.10061707572 Hartree a.u.<br> kinetic energy = 405.35380 Hartree a.u.<br> electrostatic energy = -595.48960 Hartree a.u.<br> esr = 1.06694 Hartree a.u.<br> eself = 625.54150 Hartree a.u.<br> pseudopotential energy = -286.39030 Hartree a.u.<br> n-l pseudopotential energy = 61.79974 Hartree a.u.<br> exchange-correlation energy = -135.37426 Hartree a.u.<br> average potential = 0.00000 Hartree a.u.<br></font>.</div><div class="gmail_default">.</div><div class="gmail_default">.</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">----------------------------------------------------------------------------------------------------</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">for 32 core:</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default"><font size="1" color="#000000"> nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0<br> <br> nfi tempp E -T.S-mu.nbsp +K_p #Iter<br>Step 1 0 -523.513474 -523.513474 -523.513474 42<br>Step 2 0 -525.555463 -525.555463 -525.555463 21<br>Step 3 0 -527.873907 -527.873907 -527.873907 20<br>Step 4 0 -529.108725 -529.108725 -529.108725 20<br>Step 5 0 -529.707861 -529.707861 -529.707861 20<br>Step 6 0 -530.035707 -530.035707 -530.035707 20<br>Step 7 0 -530.220064 -530.220064 -530.220064 20<br></font></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">and it continues up to Step 50 while I have run cp.x for BO system where ion_velocity=0 and electron_dynamics = 'cg'. </div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">and if I run the program on higher cores, for example, srun -n 64 cp.x</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default"><font size="1" color="#000000"> nfi tempp E -T.S-mu.nbsp +K_p #Iter<br>Step 1 0 -439.090690 -439.090690 -439.090690 46<br>Step 2 0 NaN NaN NaN 100<br>Step 3 0 NaN NaN NaN 100</font><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><b>my input file is as follow</b></div><div class="gmail_default"><font size="1" color="#000000"><br></font></div><div class="gmail_default"><span style="color:rgb(0,0,0);font-size:x-small">&control</span><br></div><div class="gmail_default"><font size="1" color="#000000"> title = ' Water 32 molecules ',<br> calculation = 'cp',<br> restart_mode = 'from_scratch', ! 'restart',<br> ndr = 50,<br> ndw = 50,<br>! nstep = 100,<br>! iprint = 10,<br>! isave = 100,<br> tstress = .TRUE.,<br> tprnfor = .TRUE.,<br>! dt = 3.0d0,<br> etot_conv_thr = 1.d-8,<br> prefix = 'h2o',<br> pseudo_dir='/u/nzahra/pseudo',<br> outdir='/ptmp/nzahra/water/bo/scan/32/blyp',<br>/<br> &system<br> ibrav = 14,<br> celldm(1) = 18.65,<br> celldm(2) = 1.0,<br> celldm(3) = 1.0,<br> celldm(4) = 0.0,<br> celldm(5) = 0.0,<br> celldm(6) = 0.0,<br> nat = 96,<br> ntyp = 2,<br> nbnd = 128,<br> ecutwfc = 70.0,<br>input_dft='BLYP'<br> /<br> &electrons<br> electron_dynamics = 'cg',<br>! electron_velocities = 'zero',<br>/<br> &ions<br> ion_dynamics = 'none',<br> ion_velocities = 'zero',<br> ion_radius(1) = 0.8d0,<br> ion_radius(2) = 0.5d0,<br> /<br>&cell<br> cell_dynamics = 'none',<br> /<br>ATOMIC_SPECIES<br> O 16.0d0 O.blyp-mt.UPF <br> H 1.0079d0 H.blyp-vbc.UPF <br>ATOMIC_POSITIONS (crystal)<br>O 0.378966142 0.399351787 0.153232022<br>O 0.674080975 0.071652846 0.096431003<br>O 0.502725138 0.249767593 0.960543532<br>O 0.870124149 0.014393000 0.900181919<br>O 0.370188926 0.134633533 0.543797631<br>O 0.890478795 0.251227789 0.734444338<br>O 0.942635278 0.708667766 0.077711606<br>O 0.525930248 0.628961766 0.190669923<br>O 0.824014650 0.270393021 0.220728713<br>O 0.759518359 0.515784572 0.070294996<br>O 0.623729416 0.669186389 0.445331655<br>O 0.680125097 0.418204412 0.825978850<br>O 0.996082615 0.864590486 0.308543405<br>O 0.770361333 0.914797185 0.470010581<br>O 0.945419200 0.594216294 0.657975197<br>O 0.067635795 0.453586124 0.286217145<br>O -0.035358869 0.169241966 0.480014817<br>O 0.779742615 0.439946163 0.474919680<br>O 0.645018862 0.163367314 0.499583173<br>O 0.305792605 0.499856745 0.608241857<br>O 0.130443525 0.393912011 0.788840284<br>O 0.229230973 0.237679258 0.336167096<br>O 0.285232159 0.176280147 0.808692313<br>O 0.475886585 0.903937356 0.211739054<br>O 0.173759156 0.531282254 0.024620567<br>O 0.209963773 0.999982487 0.194716580<br>O 0.121031392 0.668269158 0.455966686<br>O 0.284992985 0.749172203 0.852530295<br>O 0.539738019 0.637507450 0.704744940<br>O 0.363201790 0.862178393 0.486282852<br>O 0.778560789 0.808717073 0.723047518<br>O 0.145671119 0.973743672 0.921717439<br>H 0.426295336 0.340207686 0.086508715<br>H 0.341110554 0.340071056 0.223999914<br>H 0.901742783 0.187895961 0.406332781<br>H 0.614247468 0.002591432 0.137160396<br>H 0.737402864 0.029853334 0.031561454<br>H 0.562667835 0.181611878 1.003775164<br>H 0.564472433 0.307913217 0.906055245<br>H 0.870911680 0.095248333 0.841283158<br>H 0.361495596 0.035370667 0.530609224<br>H 0.341028286 0.151696206 0.638151234<br>H 0.722481104 0.002887488 0.473461397<br>H 0.905090080 0.219954239 0.640293326<br>H 0.954076861 0.766015557 0.158801634<br>H 0.610163252 0.596939823 0.147107980<br>H 0.466232471 0.548685433 0.185384792<br>H 0.765821036 0.195960162 0.185901401<br>H 0.912890221 0.253846698 0.182869659<br>H 0.785503768 0.438364362 0.126964918<br>H 0.831590067 0.586920501 0.079653737<br>H 0.685923292 0.590588094 0.448446869<br>H 0.574485302 0.655736601 0.358925659<br>H 0.750458474 0.361169500 0.783295312<br>H 0.720257953 0.455946686 0.910136383<br>H 1.038756633 0.795539302 0.367591617<br>H 0.919030853 0.899810647 0.361832880<br>H 0.836130766 0.940160626 0.842150509<br>H 0.705435215 0.844189019 0.443076318<br>H 0.888087349 0.668069262 0.695421637<br>H 0.126921868 0.376078035 0.307926241<br>H 0.088965741 0.478032540 0.192394629<br>H 0.053662315 0.190925279 0.443309179<br>H 0.844720849 0.472080648 0.542930479<br>H 0.833371218 0.414408856 0.396199674<br>H 0.547079627 0.164405051 0.517471345<br>H 0.676341327 0.256807216 0.498799966<br>H 0.261012491 0.567734272 0.551837812<br>H 0.385073439 0.545908944 0.646744137<br>H 0.190247229 0.440084410 0.720831264<br>H 0.183107423 0.307801224 0.803750912<br>H -0.026090029 0.302102511 0.754164090<br>H 0.282273377 0.209449298 0.418128934<br>H 0.222760066 0.154169627 0.279980690<br>H 0.235413166 0.097779415 0.848240164<br>H 0.365798276 0.193666507 0.865859469<br>H 0.381805142 0.932319112 0.194456804<br>H 0.482699112 0.808034933 0.185394178<br>H 0.030863614 0.666924190 0.062015985<br>H 0.252956198 0.485820135 0.067028091<br>H 0.185028596 0.993855524 0.097525880<br>H 0.134140048 0.954300465 0.242452683<br>H 0.060467045 0.649466748 0.533895806<br>H 0.104799632 0.590923687 0.392958285<br>H 0.263687068 0.672221596 0.911020950<br>H 0.369208033 0.727116113 0.806274112<br>H 0.591365151 0.557840346 0.736279678<br>H 0.560587315 0.649238296 0.606795414<br>H 0.153193921 0.477570557 0.941851144<br>H 0.281022580 0.809008014 0.474911677<br>H 0.406393144 0.864434913 0.396869127<br>H 0.688858471 0.767344468 0.733825538<br>H 0.776549080 0.853385230 0.632459869<br>H -0.012423931 0.546193409 0.732603372<br>H 0.185208669 0.887687972 0.889096725<br>H 0.046119603 0.973148479 0.910544721</font><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font size="2" color="#351c75">Yours sincerely,</font></div>
<div><font size="2" color="#351c75">Zahra Nourbakhsh</font></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 7, 2020 at 1:23 AM Zahra Nourbakhsh <<a href="mailto:z.nourbakhsh@gmail.com" target="_blank">z.nourbakhsh@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Dear experts,</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">I have just started BOMD calculations using the QE package.</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">I found that for QE version 6.3.0 and 6.4.1, the cp.x command does not work properly when I run it parallel and increase/decrease the number of cores. I have run the same input from scratch, but the results are core dependent!</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">But this issue does not exist for version 6.1.0 and using this version, my results are the same for any numbers of cores.</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">I have asked our cluster supporting team about this issue but they believe that it comes from QE. Does anyone have any suggestions?</div><div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br></div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font size="2" color="#351c75">Yours sincerely,</font></div>
<div><font size="2" color="#351c75"><span class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Zara</span></font></div></div></div></div></div></div></div></div></div></div></div>
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