[Pw_forum] error when testing large workload

薛诗川 nudt.xueshichuan at gmail.com
Tue Apr 8 18:14:39 CEST 2014


When i test some large workload (downloaded from qeforge),
i found that there is error when executing.
here is one example:
(GRIR443)

    k(    6) = (   0.0000000   0.0000000  -0.4337393), wk =   0.1250000
        k(    7) = (   0.0000000  -0.5773503   0.0000000), wk =   0.3750000
        k(    8) = (   0.0000000  -0.5773503  -0.4337393), wk =   0.3750000

     Dense  grid:  2233063 G-vectors     FFT dimensions: ( 180, 180, 192)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions       955.81 Mb     (  34936, 1793)
        NL pseudopotentials          3184.63 Mb     (  34936, 5974)
        Each V/rho on FFT grid         23.73 Mb     ( 777600,   2)
        Each G-vector array             2.13 Mb     ( 279131)
        G-vector shells                 0.48 Mb     (  62923)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions      3823.26 Mb     (  34936, 7172)
        Each subspace H/S matrix      196.22 Mb     (3586,3586)
        Each <psi_i|beta_j> matrix    163.44 Mb     (   5974, 1793)
        Arrays for rho mixing          94.92 Mb     ( 777600,   8)

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine seqopn (16):
     error opening ./grir443/GRIR.igk
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)

it shows that it couldn't open ./grir443/...igk
but igk file should be created when executing, right?
i don't know why it terminate.
the same is GRIR686 input.
HELP.

Thanks all.
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