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 >
