[Pw_forum] pw.x stuck

[Yongsheng Zhang]

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
> >>
> >>
> >>
> >>
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> >>
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