Reducing mixing_ndim should actually reduce a bit (but not much) the needed memory. in the very likely case of slow scf convergence, use mixing_mode='local-TF' and increase the initial scf threshold to 10^-6 or so.
Paolo On Tue, Aug 28, 2018 at 12:34 AM, Dan Gil <dan.gil9...@gmail.com> wrote: > Thank you Paolo, > > 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. > > I tried again with K_POINTS gamma - it is running now without any problems > so far! > > Thanks as always, > > Dan > > On Mon, Aug 27, 2018 at 11:21 AM Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil <dan.gil9...@gmail.com> wrote: >> >> [...] With the input format shown below, I get the following error from >>> the HPC. >>> >>> - - - - - >>> /tmp/slurm/job8327489/slurm_script: line 11: 111713 >>> Killed pw.x < sapphire.pw.in > sapphire.pw.out >>> slurmstepd: error: Exceeded step memory limit at some point. >>> - - - - - >>> >>> When I run it on my personal computer >>> >> >> let me understand: your HPC says "exceeded memory", and you try to run it >> on your PC? >> In your output, there should be a line saying something like >> >> Estimated total dynamical RAM > 67.08 GB >> >> By setting >> K_POINTS gamma >> instead of >> K_POINTS automatic >> 1 1 1 1 1 1 >> 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. >> >> Paolo >> >> I get this error: >>> >>> - - - - - >>> task # 0 >>> from diropn : error # 10 >>> error opening sapphire/pwscf.wfc1 >>> - - - - - >>> >>> And indeed, there is no pwscf.wfc1 to be seen. >>> >>> Here is the input: >>> >>> - - - - - >>> &control >>> calculation='relax', >>> wf_collect = .true. , >>> outdir = 'sapphire' , >>> restart_mode = 'from_scratch' , >>> pseudo_dir = 'pseudo' , >>> disk_io = 'low' , >>> verbosity = 'low' , >>> max_seconds = 72000 , >>> / >>> &system >>> ibrav = 4 , >>> celldm(1)=17.99085377, >>> celldm(3)=10, >>> nat = 168 , >>> ntyp = 3 , >>> ecutwfc =50, >>> ecutrho =400, >>> smearing='mp', >>> occupations='smearing', >>> degauss=0.03, >>> / >>> &electrons >>> diagonalization='david', >>> conv_thr = 1.d-9, >>> mixing_mode = 'plain', >>> / >>> &ions >>> / >>> ATOMIC_SPECIES >>> Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF >>> O 15.999000 O.pbe-n-rrkjus_psl.0.1.UPF >>> H 1.000800 H.pbe-rrkjus_psl.0.1.UPF >>> ATOMIC_POSITIONS crystal >>> Al 0.000000000 0.000000000 0.095697893 >>> Al 0.000000000 0.000000000 0.177259148 >>> Al 0.000000000 0.000000000 0.040053860 >>> Al 0.000000000 0.000000000 0.232903158 >>> Al 0.333333311 0.166666621 0.187801968 >>> Al 0.333333311 0.166666621 0.270721823 >>> Al 0.333333311 0.166666621 0.131337383 >>> Al 0.333333311 0.166666621 0.045832216 >>> Al 0.166666682 0.333333364 0.002235215 >>> Al 0.166666682 0.333333364 0.085155073 >>> Al 0.166666682 0.333333364 0.227124825 >>> Al 0.166666682 0.333333364 0.141619636 >>> Al 0.500000000 0.000000000 0.095697893 >>> Al 0.500000000 0.000000000 0.177259148 >>> Al 0.500000000 0.000000000 0.040053860 >>> Al 0.500000000 0.000000000 0.232903158 >>> Al 0.833333311 0.166666621 0.187801968 >>> Al 0.833333311 0.166666621 0.270721823 >>> Al 0.833333311 0.166666621 0.131337383 >>> Al 0.833333311 0.166666621 0.045832216 >>> Al 0.666666682 0.333333364 0.002235215 >>> Al 0.666666682 0.333333364 0.085155073 >>> Al 0.666666682 0.333333364 0.227124825 >>> Al 0.666666682 0.333333364 0.141619636 >>> Al 0.500000000 0.500000000 0.095697893 >>> Al 0.500000000 0.500000000 0.177259148 >>> Al 0.500000000 0.500000000 0.040053860 >>> Al 0.500000000 0.500000000 0.232903158 >>> Al 0.833333311 0.666666621 0.187801968 >>> Al 0.833333311 0.666666621 0.270721823 >>> Al 0.833333311 0.666666621 0.131337383 >>> Al 0.833333311 0.666666621 0.045832216 >>> Al 0.666666682 0.833333364 0.002235215 >>> Al 0.666666682 0.833333364 0.085155073 >>> Al 0.666666682 0.833333364 0.227124825 >>> Al 0.666666682 0.833333364 0.141619636 >>> Al 0.000000000 0.500000000 0.095697893 >>> Al 0.000000000 0.500000000 0.177259148 >>> Al 0.000000000 0.500000000 0.040053860 >>> Al 0.000000000 0.500000000 0.232903158 >>> Al 0.333333311 0.666666621 0.187801968 >>> Al 0.333333311 0.666666621 0.270721823 >>> Al 0.333333311 0.666666621 0.131337383 >>> Al 0.333333311 0.666666621 0.045832216 >>> Al 0.166666682 0.833333364 0.002235215 >>> Al 0.166666682 0.833333364 0.085155073 >>> Al 0.166666682 0.833333364 0.227124825 >>> Al 0.166666682 0.833333364 0.141619636 >>> O 0.155404208 0.001886947 0.067662578 >>> O 0.344595898 -0.001886947 0.205294440 >>> O -0.001886987 0.153517181 0.067662578 >>> O 0.001886979 0.346482804 0.205294440 >>> O 0.346482772 0.344595857 0.067662578 >>> O 0.153517221 0.155404128 0.205294440 >>> O 0.171949672 0.170609214 0.023055667 >>> O 0.333498557 0.320107131 0.159438914 >>> O 0.329390758 0.001340470 0.023055667 >>> O 0.179892883 0.013391458 0.159438914 >>> O 0.328050321 0.329390771 0.249901352 >>> O 0.013391439 0.333498589 0.113518146 >>> O 0.166501497 0.179892975 0.113518146 >>> O 0.001340490 0.171949804 0.249901352 >>> O 0.320107118 -0.013391458 0.113518146 >>> O -0.013391447 0.166501396 0.159438914 >>> O -0.001340437 0.328050302 0.023055667 >>> O 0.170609242 -0.001340470 0.249901352 >>> O 0.181666250 0.166682692 0.300333049 >>> O 0.333317280 0.014983569 0.300333049 >>> O 0.485016464 0.318333724 0.300333049 >>> O 0.014983590 0.181666382 -0.027376009 >>> O 0.318333743 0.333317293 -0.027376009 >>> O 0.166682713 0.485016416 -0.027376009 >>> O 0.655404208 0.001886947 0.067662578 >>> O 0.844595898 -0.001886947 0.205294440 >>> O 0.498113014 0.153517181 0.067662578 >>> O 0.501886979 0.346482804 0.205294440 >>> O 0.846482772 0.344595857 0.067662578 >>> O 0.653517221 0.155404128 0.205294440 >>> O 0.671949672 0.170609214 0.023055667 >>> O 0.833498557 0.320107131 0.159438914 >>> O 0.829390758 0.001340470 0.023055667 >>> O 0.679892883 0.013391458 0.159438914 >>> O 0.828050321 0.329390771 0.249901352 >>> O 0.513391439 0.333498589 0.113518146 >>> O 0.666501497 0.179892975 0.113518146 >>> O 0.501340490 0.171949804 0.249901352 >>> O 0.820107118 -0.013391458 0.113518146 >>> O 0.486608554 0.166501396 0.159438914 >>> O 0.498659563 0.328050302 0.023055667 >>> O 0.670609242 -0.001340470 0.249901352 >>> O 0.681666250 0.166682692 0.300333049 >>> O 0.833317280 0.014983569 0.300333049 >>> O 0.985016464 0.318333724 0.300333049 >>> O 0.514983590 0.181666382 -0.027376009 >>> O 0.818333743 0.333317293 -0.027376009 >>> O 0.666682713 0.485016416 -0.027376009 >>> O 0.655404208 0.501886947 0.067662578 >>> O 0.844595898 0.498113054 0.205294440 >>> O 0.498113014 0.653517181 0.067662578 >>> O 0.501886979 0.846482804 0.205294440 >>> O 0.846482772 0.844595857 0.067662578 >>> O 0.653517221 0.655404128 0.205294440 >>> O 0.671949672 0.670609214 0.023055667 >>> O 0.833498557 0.820107131 0.159438914 >>> O 0.829390758 0.501340470 0.023055667 >>> O 0.679892883 0.513391458 0.159438914 >>> O 0.828050321 0.829390771 0.249901352 >>> O 0.513391439 0.833498589 0.113518146 >>> O 0.666501497 0.679892975 0.113518146 >>> O 0.501340490 0.671949804 0.249901352 >>> O 0.820107118 0.486608542 0.113518146 >>> O 0.486608554 0.666501396 0.159438914 >>> O 0.498659563 0.828050302 0.023055667 >>> O 0.670609242 0.498659531 0.249901352 >>> O 0.681666250 0.666682692 0.300333049 >>> O 0.833317280 0.514983569 0.300333049 >>> O 0.985016464 0.818333724 0.300333049 >>> O 0.514983590 0.681666382 -0.027376009 >>> O 0.818333743 0.833317293 -0.027376009 >>> O 0.666682713 0.985016416 -0.027376009 >>> O 0.155404208 0.501886947 0.067662578 >>> O 0.344595898 0.498113054 0.205294440 >>> O -0.001886987 0.653517181 0.067662578 >>> O 0.001886979 0.846482804 0.205294440 >>> O 0.346482772 0.844595857 0.067662578 >>> O 0.153517221 0.655404128 0.205294440 >>> O 0.171949672 0.670609214 0.023055667 >>> O 0.333498557 0.820107131 0.159438914 >>> O 0.329390758 0.501340470 0.023055667 >>> O 0.179892883 0.513391458 0.159438914 >>> O 0.328050321 0.829390771 0.249901352 >>> O 0.013391439 0.833498589 0.113518146 >>> O 0.166501497 0.679892975 0.113518146 >>> O 0.001340490 0.671949804 0.249901352 >>> O 0.320107118 0.486608542 0.113518146 >>> O -0.013391447 0.666501396 0.159438914 >>> O -0.001340437 0.828050302 0.023055667 >>> O 0.170609242 0.498659531 0.249901352 >>> O 0.181666250 0.666682692 0.300333049 >>> O 0.333317280 0.514983569 0.300333049 >>> O 0.485016464 0.818333724 0.300333049 >>> O 0.014983590 0.681666382 -0.027376009 >>> O 0.318333743 0.833317293 -0.027376009 >>> O 0.166682713 0.985016416 -0.027376009 >>> H 0.000000000 0.000000000 0.301962321 >>> H 0.333333311 0.166666621 0.311183904 >>> H 0.166666682 0.333333364 0.301819835 >>> H 0.000000000 0.000000000 -0.029005281 >>> H 0.333333311 0.166666621 -0.028862795 >>> H 0.166666682 0.333333364 -0.038226863 >>> H 0.500000000 0.000000000 0.301962321 >>> H 0.833333311 0.166666621 0.311183904 >>> H 0.666666682 0.333333364 0.301819835 >>> H 0.500000000 0.000000000 -0.029005281 >>> H 0.833333311 0.166666621 -0.028862795 >>> H 0.666666682 0.333333364 -0.038226863 >>> H 0.500000000 0.500000000 0.301962321 >>> H 0.833333311 0.666666621 0.311183904 >>> H 0.666666682 0.833333364 0.301819835 >>> H 0.500000000 0.500000000 -0.029005281 >>> H 0.833333311 0.666666621 -0.028862795 >>> H 0.666666682 0.833333364 -0.038226863 >>> H 0.000000000 0.500000000 0.301962321 >>> H 0.333333311 0.666666621 0.311183904 >>> H 0.166666682 0.833333364 0.301819835 >>> H 0.000000000 0.500000000 -0.029005281 >>> H 0.333333311 0.666666621 -0.028862795 >>> H 0.166666682 0.833333364 -0.038226863 >>> K_POINTS automatic >>> 1 1 1 1 1 1 >>> - - - - - >>> >>> Best Regards, >>> >>> Dan Gil >>> PhD Candidate >>> Department of Chemical and Biomolecular Engineering >>> Case Western Reserve University >>> >>> _______________________________________________ >>> 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 >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > 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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