Thanks, I'll make sure to try those options out! Dan
On Mon, Aug 27, 2018 at 2:53 PM Paolo Giannozzi <[email protected]> wrote: > 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 <[email protected]> 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 <[email protected]> >> wrote: >> >>> On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil <[email protected]> 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 >>>> [email protected] >>>> 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 >>> [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> users mailing list >> [email protected] >> 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 > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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