Yes, for Mg-bulk (2 atoms). There is no any problem. Yongsheng
--- On Fri, 6/3/11, Duy Le <ttduyle at gmail.com> wrote: > From: Duy Le <ttduyle at gmail.com> > Subject: Re: [Pw_forum] pw.x stuck > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Friday, June 3, 2011, 4:22 AM > Have you ever done vc-relax with a > much smaller system? Say 1-3 atoms. > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > On Thu, Jun 2, 2011 at 4:12 PM, Yongsheng Zhang <yshzhang88 at yahoo.com> > wrote: > > Firstly, this system was running throughout using > previous PWSCF version, v4.2.1. > > > > Further tests with v4.3 using different CPUs, pw.x is > stuck at different places. > > > > (1) 1CUP: after one static iteration, it leaves error > message, > > ? ? WARNING: integrated charge= ? ? 0.00000000, > expected= ? ?64.00000000 > > > > > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > ? ? from electrons : error # ? ? ? ? 1 > > ? ? charge is wrong: smearing is needed > > > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > (2) 4 CPUs: the system did relaxed. But when it run > the "final scf", it is stuck at, > > ? ?A final scf calculation at the relaxed > structure. > > > > ? ? The G-vectors are recalculated. > > > > (3) 8 CPUs: after one static iteration, it is stuck > at, > > > > ? ? ? ?k( ? ?1) = ( ? 0.1249057 ? 0.1249057 ? > 0.1531359), wk = ? 0.2500000 > > ? ? ? ?k( ? ?2) = ( ? 0.1249057 ? 0.3747172 ? > 0.1531359), wk = ? 0.5000000 > > ? ? ? ?k( ? ?3) = ( ? 0.3747172 ? 0.3747172 ? > 0.1531359), wk = ? 0.2500000 > > ? ? ? ?k( ? ?4) = ( ?-0.1249057 ? 0.1249057 > ?-0.1531359), wk = ? 0.2500000 > > ? ? ? ?k( ? ?5) = ( ?-0.1249057 ? 0.3747172 > ?-0.1531359), wk = ? 0.5000000 > > ? ? ? ?k( ? ?6) = ( ?-0.3747172 ? 0.3747172 > ?-0.1531359), wk = ? 0.2500000 > > > > I am kind of pretty sure that there is something wrong > in the compiling the code. Then, I did my best to change the > make.sys file and recompile the code. The best results I can > get so far is: pw.x do relax the system, but when it is > trying to run "A final scf calculation at the relaxed > structure", it stops at, > > ? ? G cutoff = 2508.9230 ?( 852531 G-vectors) ? ? > FFT grid: (108,108,180) > > ? ? G cutoff = 1003.5692 ?( 215507 G-vectors) > ?smooth grid: ( 64, 64,108) > > > > ? ? Largest allocated arrays ? ? est. size (Mb) ? > ? dimensions > > ? ? ? ?Kohn-Sham Wavefunctions ? ? ? ? 1.65 Mb > ? ? ( ? 3377, ?32) > > ? ? ? ?NL pseudopotentials ? ? ? ? ? ? 5.77 > Mb ? ? ( ? 3377, 112) > > ? ? ? ?Each V/rho on FFT grid ? ? ? ? ?4.09 > Mb ? ? ( 268272) > > ? ? ? ?Each G-vector array ? ? ? ? ? ? 0.81 > Mb ? ? ( 106570) > > ? ? ? ?G-vector shells ? ? ? ? ? ? ? ? > 0.36 Mb ? ? ( ?47252) > > ? ? Largest temporary arrays ? ? est. size (Mb) ? > ? dimensions > > ? ? ? ?Auxiliary wavefunctions ? ? ? ? 6.60 Mb > ? ? ( ? 3377, 128) > > ? ? ? ?Each subspace H/S matrix ? ? ? ?0.25 Mb > ? ? ( ? ?128, 128) > > ? ? ? ?Each <psi_i|beta_j> matrix ? ? > ?0.05 Mb ? ? ( ? ?112, ?32) > > ? ? ? ?Arrays for rho mixing ? ? ? ? ?32.75 > Mb ? ? ( 268272, ? 8) > > > > > > And give the following error message: > > forrtl: severe (41): insufficient virtual memory > > Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? > ?Routine ? ? ? ? ? ?Line ? ? ? ?Source > > pw.x ? ? ? ? ? ? ? 0000000001124F0D ?Unknown > ? ? ? ? ? ? ? Unknown ?Unknown > > pw.x ? ? ? ? ? ? ? 0000000001123A15 ?Unknown > ? ? ? ? ? ? ? Unknown ?Unknown > > pw.x ? ? ? ? ? ? ? 00000000010C2C39 ?Unknown > ? ? ? ? ? ? ? Unknown ?Unknown > > pw.x ? ? ? ? ? ? ? 000000000105885D ?Unknown > ? ? ? ? ? ? ? Unknown ?Unknown > > pw.x ? ? ? ? ? ? ? 000000000109736E ?Unknown > ? ? ? ? ? ? ? Unknown ?Unknown > > pw.x ? ? ? ? ? ? ? 000000000053EEBF > ?allocate_nlpot_ ? ? ? ? ? ?68 ?allocate_nlpot.f90 > > pw.x ? ? ? ? ? ? ? 0000000000454D76 ?init_run_ > ? ? ? ? ? ? ? ? ?60 ?init_run.f90 > > pw.x ? ? ? ? ? ? ? 00000000004716B7 > ?move_ions_ ? ? ? ? ? ? ? ?290 ?move_ions.f90 > > pw.x ? ? ? ? ? ? ? 000000000044AA55 ?MAIN__ ? > ? ? ? ? ? ? ? ? ?173 ?pwscf.f90 > > pw.x ? ? ? ? ? ? ? 000000000044A60C ?Unknown > ? ? ? ? ? ? ? Unknown ?Unknown > > libc.so.6 ? ? ? ? ?00002AE8FFD68974 ?Unknown ? > ? ? ? ? ? ? Unknown ?Unknown > > pw.x ? ? ? ? ? ? ? 000000000044A519 ?Unknown > ? ? ? ? ? ? ? Unknown ?Unknown > > > > > > I am wondering that why the "insufficient virtual > memory" happens at the last step. If there is no sufficient > virtual memory, the code should not even run at the first > iteration. While, I collect the relaxed structure and re-run > pw.x, it works without any problem. > > > > Thanks > > Yongsheng > > > > > > --- On Thu, 6/2/11, Paolo Giannozzi <giannozz at democritos.it> > wrote: > > > >> From: Paolo Giannozzi <giannozz at democritos.it> > >> Subject: Re: [Pw_forum] pw.x stuck > >> To: "PWSCF Forum" <pw_forum at pwscf.org> > >> Date: Thursday, June 2, 2011, 1:45 AM > >> > >> On Jun 1, 2011, at 19:05 , Jack London wrote: > >> > >> > Yes, I have tried many times > >> > >> many times in the same conditions is better than > nothing, > >> but you should try in different conditions as > well. > >> > >> P. > >> --- > >> Paolo Giannozzi, Dept of > >> Chemistry&Physics&Environment, > >> Univ. Udine, via delle Scienze 208, 33100 Udine, > Italy > >> Phone +39-0432-558216, fax +39-0432-558222 > >> > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
