Try to relaunch it on just one processor, usually it is very fast and it does not require parallelization.
Giovanni > On 23 Sep 2015, at 00:06, Huang, Xu <xu-hu...@uiowa.edu> wrote: > > Dear all, > > I'm using QE to plot the layer-averaged potential for hematite (Fe2O3) > surface slabs. I did scf (pw.x) first, then got the potential (pp.x), and > finally tried to make layer-averaged potential (average.x) along surface > normal. The first 2 steps were successful and finished in ~10 minutes. But in > the last step, the output file of average.x just stopped at the beginning for > several days without any new update like this: > ---------------------- > Program AVERAGE v.5.1.1 starts on 20Sep2015 at 16:58:27 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org > <http://www.quantum-espresso.org/>", > in publications or presentations arising from this work. More details at > http://www.quantum-espresso.org/quote > <http://www.quantum-espresso.org/quote> > > Parallel version (MPI), running on 16 processors > R & G space division: proc/nbgrp/npool/nimage = 16 > Reading header from file Fe2O3.potential > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1s, nr2s, nr3s values from input > ---------------------- > > And currently the all the files in the working directory are: > 2779 Sep 20 16:48 QEneonscript_pot_avg > 2 Sep 20 16:49 results > 2150 Sep 20 16:49 Fe2O3.scf.in > 19 Sep 20 16:58 temp > 127237 Sep 20 16:58 Fe2O3.scf.out > 138 Sep 20 16:58 Fe2O3.pp.in > 16051771 Sep 20 16:58 Fe2O3.potential > 2263 Sep 20 16:58 Fe2O3.pp.out > 39 Sep 20 16:58 Fe2O3.avg.in > 696 Sep 20 16:59 Fe2O3.avg.out > > I'm very confused about it. I don't know if I missed anything in the script > for the last step. Here I added the entire run script (QEneonscript_pot_avg) > of this calculation with all 3 steps below. Thank you very much for helping > me with this! > > Regards, > Xu Huang > > Below is the QEneonscript_pot_avg file: > ----------------------------------------------------------- > #!/bin/bash > #$ -S /bin/bash > #$ -N uhv_pot > #$ -cwd > #$ -q UI > #$ -l std_mem > #$ -pe 16cpn 16 > > module load espresso/5.1.1 > BIN_DIR=/opt/quantum-espresso/5.1.1/ > > temp=$PWD/temp > mkdir -p $temp > > results=$PWD/results > mkdir -p $results > > cat > Fe2O3.scf.in <<EOF > &CONTROL > calculation = 'scf', > pseudo_dir = '/Users/xhuang3/pwf/', > outdir='$temp/', > prefix = 'Fe2O3', > / > &SYSTEM > ibrav = 4, > celldm(1) = 9.536271655, > celldm(3) = 6.000000000, > nat = 30, > ntyp = 3, > ecutwfc = 35, > ecutrho = 280, > occupations = 'smearing', > smearing = 'mp', > degauss = 0.02, > nspin = 2, > starting_magnetization(1) = 0.5, > starting_magnetization(2) = -0.5, > / > &ELECTRONS > mixing_beta = 0.4, > conv_thr = 1.0d-6, > / > ATOMIC_SPECIES > Fe1 1.0 Fe.pbe-nd-rrkjus.UPF > Fe2 1.0 Fe.pbe-nd-rrkjus.UPF > O 1.0 O.pbe-rrkjus.UPF > ATOMIC_POSITIONS {crystal} > Fe1 0.333333330 0.333333330 0.019799034 > Fe2 0.666666670 0.000000000 0.060629428 > Fe2 0.000000000 0.666666670 0.075292861 > Fe1 0.333333330 0.333333330 0.135189943 > Fe1 0.666666670 0.000000000 0.155817104 > Fe2 0.000000000 0.666666670 0.210485936 > Fe2 0.333333330 0.333333330 0.232350369 > Fe1 0.666666670 0.000000000 0.287045648 > Fe1 0.000000000 0.666666670 0.307656149 > Fe2 0.333333330 0.333333330 0.367558597 > Fe2 0.666666670 0.000000000 0.382170005 > Fe1 0.000000000 0.666666670 0.423088504 > O -0.008926107 -0.020983988 0.031308650 > O 0.321275458 0.675592765 0.031308650 > O 0.687650647 0.345391225 0.031308650 > O -0.021172740 0.313345511 0.106625540 > O 0.667851616 0.687839421 0.106625540 > O 0.353321125 -0.001184934 0.106625540 > O 0.024534827 0.024970890 0.183306362 > O 0.333769369 0.642131830 0.183306362 > O 0.641695804 0.332897279 0.183306362 > O -0.000469120 0.357826954 0.259526509 > O 0.691629403 0.667135802 0.259526509 > O 0.308839717 -0.024962756 0.259526509 > O -0.019998485 0.001310105 0.336192461 > O 0.354641930 0.686665178 0.336192461 > O 0.665356554 0.312024717 0.336192461 > O 0.012004812 0.324454789 0.411508891 > O 0.645783306 0.654661835 0.411508891 > O 0.342211883 0.020883376 0.411508891 > K_POINTS (automatic) > 4 4 1 1 1 1 > EOF > > mpirun -n 16 $BIN_DIR/pw.x < Fe2O3.scf.in > Fe2O3.scf.out > > cat > Fe2O3.pp.in <<EOF > &inputpp > prefix = 'Fe2O3' > outdir='$temp/', > filplot = 'Fe2O3.potential' > plot_num = 1 > / > EOF > > mpirun -n 16 $BIN_DIR/pp.x < Fe2O3.pp.in > Fe2O3.pp.out > > ### average calculation > cat > Fe2O3.avg.in <<EOF > 1 > Fe2O3.potential > 1.0d0 > 480 > 3 > 4.000000 > EOF > > mpirun -n 16 $BIN_DIR/average.x < Fe2O3.avg.in > Fe2O3.avg.out > > mv Fe2O3.* $results/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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