<div dir="ltr"><div>Thank you Paolo,</div><div><br></div><div>I wasn't initially sure that it was really a RAM problem, because I tried reducing mixing_ndim but this didn't have any impact on the "Estimated total dynamical RAM." I am sorry that this seemed thoughtless.</div><div><br></div><div>I tried again with K_POINTS gamma - it is running now without any problems so far!<br></div><div><br></div><div>Thanks as always,</div><div><br></div><div>Dan<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Aug 27, 2018 at 11:21 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil <span dir="ltr"><<a href="mailto:dan.gil9973@gmail.com" target="_blank">dan.gil9973@gmail.com</a>></span> wrote:<br><br><div class="gmail_extra"><div class="gmail_quote"><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">[...] With the input format shown below, I get the following error from the HPC.<div><br></div><div>- - - - -</div><div>/tmp/slurm/job8327489/slurm_script: line 11: 111713 Killed                  pw.x < <a href="http://sapphire.pw.in" target="_blank">sapphire.pw.in</a> > sapphire.pw.out<br>slurmstepd: error: Exceeded step memory limit at some point.</div><div>- - - - -</div><div><br></div><div>When I run it on my personal computer</div></div></blockquote><div><br></div><div>let me understand: your HPC says "exceeded memory", and you try to run it on your PC?<br></div><div>In your output, there should be a line saying something like<br><br>     Estimated total dynamical RAM >      67.08 GB<br><br></div><div>By setting<br></div><div>   K_POINTS gamma<br></div><div>instead of <br></div><div>  K_POINTS automatic<br>  1 1 1 1 1 1<br></div><div>you can cut the RAM into half (results are the same), by the way. You should also consider reducing the cell length along c (95 A!) and starting with smaller cutoffs.<br><br></div><div>Paolo<br></div><div><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>I get this error:</div><div><br></div><div>- - - - -</div><div>     task #         0<br>     from diropn : error #        10<br>     error opening sapphire/pwscf.wfc1<br></div><div>- - - - -</div><div><br></div><div>And indeed, there is no pwscf.wfc1 to be seen.</div><div><br></div><div>Here is the input:</div><div><br></div><div>- - - - - <br></div><div>&control<br>    calculation='relax',<br>    wf_collect = .true. ,<br>    outdir = 'sapphire' ,<br>    restart_mode = 'from_scratch' ,<br>    pseudo_dir = 'pseudo' ,<br>    disk_io = 'low' ,<br>    verbosity = 'low' ,<br>    max_seconds = 72000 ,<br> /<br> &system<br>    ibrav = 4 ,<br>    celldm(1)=17.99085377,<br>    celldm(3)=10,<br>    nat = 168 ,<br>    ntyp = 3 ,<br>    ecutwfc =50,<br>    ecutrho =400,<br>    smearing='mp',<br>    occupations='smearing',<br>    degauss=0.03,<br> /<br> &electrons<br>    diagonalization='david',<br>    conv_thr = 1.d-9,<br>    mixing_mode = 'plain',<br> /<br> &ions<br> /<br>ATOMIC_SPECIES<br>Al   26.981539   Al.pbe-n-rrkjus_psl.0.1.UPF<br>O    15.999000   O.pbe-n-rrkjus_psl.0.1.UPF<br>H     1.000800   H.pbe-rrkjus_psl.0.1.UPF<br>ATOMIC_POSITIONS crystal<br>Al       0.000000000       0.000000000       0.095697893<br>Al       0.000000000       0.000000000       0.177259148<br>Al       0.000000000       0.000000000       0.040053860<br>Al       0.000000000       0.000000000       0.232903158<br>Al       0.333333311       0.166666621       0.187801968<br>Al       0.333333311       0.166666621       0.270721823<br>Al       0.333333311       0.166666621       0.131337383<br>Al       0.333333311       0.166666621       0.045832216<br>Al       0.166666682       0.333333364       0.002235215<br>Al       0.166666682       0.333333364       0.085155073<br>Al       0.166666682       0.333333364       0.227124825<br>Al       0.166666682       0.333333364       0.141619636<br>Al       0.500000000       0.000000000       0.095697893<br>Al       0.500000000       0.000000000       0.177259148<br>Al       0.500000000       0.000000000       0.040053860<br>Al       0.500000000       0.000000000       0.232903158<br>Al       0.833333311       0.166666621       0.187801968<br>Al       0.833333311       0.166666621       0.270721823<br>Al       0.833333311       0.166666621       0.131337383<br>Al       0.833333311       0.166666621       0.045832216<br>Al       0.666666682       0.333333364       0.002235215<br>Al       0.666666682       0.333333364       0.085155073<br>Al       0.666666682       0.333333364       0.227124825<br>Al       0.666666682       0.333333364       0.141619636<br>Al       0.500000000       0.500000000       0.095697893<br>Al       0.500000000       0.500000000       0.177259148<br>Al       0.500000000       0.500000000       0.040053860<br>Al       0.500000000       0.500000000       0.232903158<br>Al       0.833333311       0.666666621       0.187801968<br>Al       0.833333311       0.666666621       0.270721823<br>Al       0.833333311       0.666666621       0.131337383<br>Al       0.833333311       0.666666621       0.045832216<br>Al       0.666666682       0.833333364       0.002235215<br>Al       0.666666682       0.833333364       0.085155073<br>Al       0.666666682       0.833333364       0.227124825<br>Al       0.666666682       0.833333364       0.141619636<br>Al       0.000000000       0.500000000       0.095697893<br>Al       0.000000000       0.500000000       0.177259148<br>Al       0.000000000       0.500000000       0.040053860<br>Al       0.000000000       0.500000000       0.232903158<br>Al       0.333333311       0.666666621       0.187801968<br>Al       0.333333311       0.666666621       0.270721823<br>Al       0.333333311       0.666666621       0.131337383<br>Al       0.333333311       0.666666621       0.045832216<br>Al       0.166666682       0.833333364       0.002235215<br>Al       0.166666682       0.833333364       0.085155073<br>Al       0.166666682       0.833333364       0.227124825<br>Al       0.166666682       0.833333364       0.141619636<br>O        0.155404208       0.001886947       0.067662578<br>O        0.344595898      -0.001886947       0.205294440<br>O       -0.001886987       0.153517181       0.067662578<br>O        0.001886979       0.346482804       0.205294440<br>O        0.346482772       0.344595857       0.067662578<br>O        0.153517221       0.155404128       0.205294440<br>O        0.171949672       0.170609214       0.023055667<br>O        0.333498557       0.320107131       0.159438914<br>O        0.329390758       0.001340470       0.023055667<br>O        0.179892883       0.013391458       0.159438914<br>O        0.328050321       0.329390771       0.249901352<br>O        0.013391439       0.333498589       0.113518146<br>O        0.166501497       0.179892975       0.113518146<br>O        0.001340490       0.171949804       0.249901352<br>O        0.320107118      -0.013391458       0.113518146<br>O       -0.013391447       0.166501396       0.159438914<br>O       -0.001340437       0.328050302       0.023055667<br>O        0.170609242      -0.001340470       0.249901352<br>O        0.181666250       0.166682692       0.300333049<br>O        0.333317280       0.014983569       0.300333049<br>O        0.485016464       0.318333724       0.300333049<br>O        0.014983590       0.181666382      -0.027376009<br>O        0.318333743       0.333317293      -0.027376009<br>O        0.166682713       0.485016416      -0.027376009<br>O        0.655404208       0.001886947       0.067662578<br>O        0.844595898      -0.001886947       0.205294440<br>O        0.498113014       0.153517181       0.067662578<br>O        0.501886979       0.346482804       0.205294440<br>O        0.846482772       0.344595857       0.067662578<br>O        0.653517221       0.155404128       0.205294440<br>O        0.671949672       0.170609214       0.023055667<br>O        0.833498557       0.320107131       0.159438914<br>O        0.829390758       0.001340470       0.023055667<br>O        0.679892883       0.013391458       0.159438914<br>O        0.828050321       0.329390771       0.249901352<br>O        0.513391439       0.333498589       0.113518146<br>O        0.666501497       0.179892975       0.113518146<br>O        0.501340490       0.171949804       0.249901352<br>O        0.820107118      -0.013391458       0.113518146<br>O        0.486608554       0.166501396       0.159438914<br>O        0.498659563       0.328050302       0.023055667<br>O        0.670609242      -0.001340470       0.249901352<br>O        0.681666250       0.166682692       0.300333049<br>O        0.833317280       0.014983569       0.300333049<br>O        0.985016464       0.318333724       0.300333049<br>O        0.514983590       0.181666382      -0.027376009<br>O        0.818333743       0.333317293      -0.027376009<br>O        0.666682713       0.485016416      -0.027376009<br>O        0.655404208       0.501886947       0.067662578<br>O        0.844595898       0.498113054       0.205294440<br>O        0.498113014       0.653517181       0.067662578<br>O        0.501886979       0.846482804       0.205294440<br>O        0.846482772       0.844595857       0.067662578<br>O        0.653517221       0.655404128       0.205294440<br>O        0.671949672       0.670609214       0.023055667<br>O        0.833498557       0.820107131       0.159438914<br>O        0.829390758       0.501340470       0.023055667<br>O        0.679892883       0.513391458       0.159438914<br>O        0.828050321       0.829390771       0.249901352<br>O        0.513391439       0.833498589       0.113518146<br>O        0.666501497       0.679892975       0.113518146<br>O        0.501340490       0.671949804       0.249901352<br>O        0.820107118       0.486608542       0.113518146<br>O        0.486608554       0.666501396       0.159438914<br>O        0.498659563       0.828050302       0.023055667<br>O        0.670609242       0.498659531       0.249901352<br>O        0.681666250       0.666682692       0.300333049<br>O        0.833317280       0.514983569       0.300333049<br>O        0.985016464       0.818333724       0.300333049<br>O        0.514983590       0.681666382      -0.027376009<br>O        0.818333743       0.833317293      -0.027376009<br>O        0.666682713       0.985016416      -0.027376009<br>O        0.155404208       0.501886947       0.067662578<br>O        0.344595898       0.498113054       0.205294440<br>O       -0.001886987       0.653517181       0.067662578<br>O        0.001886979       0.846482804       0.205294440<br>O        0.346482772       0.844595857       0.067662578<br>O        0.153517221       0.655404128       0.205294440<br>O        0.171949672       0.670609214       0.023055667<br>O        0.333498557       0.820107131       0.159438914<br>O        0.329390758       0.501340470       0.023055667<br>O        0.179892883       0.513391458       0.159438914<br>O        0.328050321       0.829390771       0.249901352<br>O        0.013391439       0.833498589       0.113518146<br>O        0.166501497       0.679892975       0.113518146<br>O        0.001340490       0.671949804       0.249901352<br>O        0.320107118       0.486608542       0.113518146<br>O       -0.013391447       0.666501396       0.159438914<br>O       -0.001340437       0.828050302       0.023055667<br>O        0.170609242       0.498659531       0.249901352<br>O        0.181666250       0.666682692       0.300333049<br>O        0.333317280       0.514983569       0.300333049<br>O        0.485016464       0.818333724       0.300333049<br>O        0.014983590       0.681666382      -0.027376009<br>O        0.318333743       0.833317293      -0.027376009<br>O        0.166682713       0.985016416      -0.027376009<br>H        0.000000000       0.000000000       0.301962321<br>H        0.333333311       0.166666621       0.311183904<br>H        0.166666682       0.333333364       0.301819835<br>H        0.000000000       0.000000000      -0.029005281<br>H        0.333333311       0.166666621      -0.028862795<br>H        0.166666682       0.333333364      -0.038226863<br>H        0.500000000       0.000000000       0.301962321<br>H        0.833333311       0.166666621       0.311183904<br>H        0.666666682       0.333333364       0.301819835<br>H        0.500000000       0.000000000      -0.029005281<br>H        0.833333311       0.166666621      -0.028862795<br>H        0.666666682       0.333333364      -0.038226863<br>H        0.500000000       0.500000000       0.301962321<br>H        0.833333311       0.666666621       0.311183904<br>H        0.666666682       0.833333364       0.301819835<br>H        0.500000000       0.500000000      -0.029005281<br>H        0.833333311       0.666666621      -0.028862795<br>H        0.666666682       0.833333364      -0.038226863<br>H        0.000000000       0.500000000       0.301962321<br>H        0.333333311       0.666666621       0.311183904<br>H        0.166666682       0.833333364       0.301819835<br>H        0.000000000       0.500000000      -0.029005281<br>H        0.333333311       0.666666621      -0.028862795<br>H        0.166666682       0.833333364      -0.038226863<br>K_POINTS automatic<br>1 1 1 1 1 1<br>- - - - - <br></div><div><br></div><div>Best Regards,</div><div><br></div><div>Dan Gil</div><div>PhD Candidate</div><div>Department of Chemical and Biomolecular Engineering</div><div>Case Western Reserve University<br></div></div>
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