[Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg

Антон Литвиненко tenebrosus.scriptor at gmail.com
Sat Jan 19 15:05:13 CET 2013


Am 19.01.2013 15:42, schrieb Filippo Spiga:
> and if I correctly guess you are running the serial calculation using 
> OpenMP.
I tried to run serial calculation both with OpenMP turned on or turned off.

> Since you running with lot K point I can say that before the 
> ortho-diagonalization step due to some additional allocations 
> the required memory blows up. I believe that if you can share also the 
> upper part of the output is much better to understand your problem 
> because in a specific point QE prints the memory required for some 
> data structures allocated during the execution.

The whole output on OpenMP and CUDA-enabled (phiGEMM+MAGMA) version 
built by Intel compilers follows.

============================================================================================================
      *******************************************************************

        GPU-accelerated Quantum ESPRESSO (v 5.0, build 8)

        parallel      : yes (GPUs per node = 1, GPUs per process = 1)
        pinned memory : no
        MAGMA         : yes
        USE_3D_FFT    : no

      *******************************************************************


      Program PWSCF v.5.0.1 starts on 19Jan2013 at  8:54:58

      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",
      in publications or presentations arising from this work. More 
details at
      http://www.quantum-espresso.org/quote.php

      Parallel version (MPI & OpenMP), running on     4 processor cores
      Number of MPI processes:               1
      Threads/MPI process:                  4

      Current dimensions of program PWSCF are:
      Max number of different atomic species (ntypx) = 10
      Max number of k-points (npk) =  40000
      Max angular momentum in pseudopotentials (lmaxx) =  3
      Waiting for input...
      Reading input from standard input

      Subspace diagonalization in iterative solution of the eigenvalue 
problem:
      a serial algorithm will be used


      G-vector sticks info
      --------------------
      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
      Sum        5453    5453   1445               584977   584977   80909



      bravais-lattice index     =          -12
      lattice parameter (alat)  =       8.0841  a.u.
      unit-cell volume          =    6053.9721 (a.u.)^3
      number of atoms/cell      =           80
      number of atomic types    =            4
      number of electrons       =       248.00
      number of Kohn-Sham states=          124
      kinetic-energy cutoff     =      80.0000  Ry
      charge density cutoff     =     320.0000  Ry
      convergence threshold     =      1.0E-06
      mixing beta               =       0.7000
      number of iterations used =            8  plain     mixing
      Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
      EXX-fraction              =        0.00

      celldm(1)=   8.084059  celldm(2)=   3.284065  celldm(3)=   3.505014
      celldm(4)=   0.000000  celldm(5)=  -0.094540  celldm(6)=   0.000000

      crystal axes: (cart. coord. in units of alat)
                a(1) = (   1.000000   0.000000   0.000000 )
                a(2) = (   0.000000   3.284065   0.000000 )
                a(3) = (  -0.331364   0.000000   3.489315 )

      reciprocal axes: (cart. coord. in units 2 pi/alat)
                b(1) = (  1.000000  0.000000  0.094965 )
                b(2) = (  0.000000  0.304501  0.000000 )
                b(3) = (  0.000000  0.000000  0.286589 )


      PseudoPot. # 1 for H  read from file:
      /home/igic402/Calculations/QE/pseudo/H.pbe-van_bm.UPF
      MD5 check sum: b5ee9d7bfd3a09ee7748110bda690ff7
      Pseudo is Ultrasoft, Zval =  1.0
      Generated by new atomic code, or converted to UPF format
      Using radial grid of  615 points,  1 beta functions with:
                 l(1) =   0
      Q(r) pseudized with  8 coefficients,  rinner =    0.800

      PseudoPot. # 2 for C  read from file:
      /home/igic402/Calculations/QE/pseudo/C.pbe-van_bm.UPF
      MD5 check sum: 1a69bf6b8db32088f5b2163dbdb77a27
      Pseudo is Ultrasoft, Zval =  4.0
      Generated by new atomic code, or converted to UPF format
      Using radial grid of  721 points,  4 beta functions with:
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
      Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   
0.800


      PseudoPot. # 3 for N  read from file:
      /home/igic402/Calculations/QE/pseudo/N.pbe-van_bm.UPF
      MD5 check sum: 90d10febe142ad51ac9d5be1deb811c4
      Pseudo is Ultrasoft, Zval =  5.0
      Generated by new atomic code, or converted to UPF format
      Using radial grid of  729 points,  4 beta functions with:
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
      Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   
0.800


      PseudoPot. # 4 for S  read from file:
      /home/igic402/Calculations/QE/pseudo/S.pbe-van_bm.UPF
      MD5 check sum: 5981569f150ce26f656387b858196b6a
      Pseudo is Ultrasoft, Zval =  6.0
      Generated by new atomic code, or converted to UPF format
      Using radial grid of  811 points,  6 beta functions with:
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
                 l(5) =   2
                 l(6) =   2
      Q(r) pseudized with  8 coefficients,  rinner =    1.100   1.100   
1.100
                                                        1.100   1.100

      atomic species   valence    mass     pseudopotential
         H              1.00     1.00794     H ( 1.00)
         C              4.00    12.01070     C ( 1.00)
         N              5.00    14.00670     N ( 1.00)
         S              6.00    32.06500     S ( 1.00)

       4 Sym. Ops., with inversion, found ( 2 have fractional translation)



    Cartesian axes

      site n.     atom                  positions (alat units)
          1           S   tau(   1) = (   0.2684171   1.1669595   
0.0066646  )
          2           C   tau(   2) = (   0.5686659   1.3303089   
2.1485111  )
          3           C   tau(   3) = (   0.4233110   1.1415080   
2.3997069  )
          4           C   tau(   4) = (   0.4445549   0.8169768   
2.4066157  )
          5           H   tau(   5) = (   0.5526033   0.7113284   
2.2502595  )
          6           C   tau(   6) = (   0.3042239   0.6522152   
2.6470296  )
          7           H   tau(   7) = (   0.3181627   0.4354670   
2.6508329  )
          8           C   tau(   8) = (   0.1437496   0.8058438   
2.8815813  )
          9           H   tau(   9) = (   0.0520837   0.6919524   
3.0423341  )
         10           C   tau(  10) = (   0.1188744   1.1296525   
2.8781618  )
         11           C   tau(  11) = (   0.2603015   1.2947753   
2.6367361  )
         12           H   tau(  12) = (   0.2460196   1.5116549   
2.6333863  )
         13           C   tau(  13) = (  -0.0495938   1.3028870   
3.1294972  )
         14           N   tau(  14) = (  -0.1772106   1.5711294   
3.0464864  )
         15           H   tau(  15) = (  -0.1603209   1.6361210   
2.8570515  )
         16           H   tau(  16) = (  -0.2772709   1.6811127   
3.1819067  )
         17           N   tau(  17) = (   0.5935690   1.1985851   
1.8704824  )
         18           H   tau(  18) = (   0.5268061   1.0111635   
1.8416607  )
         19           H   tau(  19) = (   0.6766363   1.3001612   
1.7181389  )
         20           S   tau(  20) = (   0.6976621   1.6940190   
2.2185765  )
         21           H   tau(  21) = (   0.7802248   0.0390804   
2.0520664  )
         22           S   tau(  22) = (  -0.1947082   0.0519867   
3.0153966  )
         23           H   tau(  23) = (   0.1576816   2.9421935   
0.0265188  )
         24           C   tau(  24) = (  -0.0657120   2.9723412   
3.0854620  )
         25           C   tau(  25) = (   0.0796429   2.7835403   
2.8342662  )
         26           C   tau(  26) = (   0.0583990   2.4590091   
2.8273574  )
         27           H   tau(  27) = (  -0.0496494   2.3533607   
2.9837136  )
         28           C   tau(  28) = (   0.1987300   2.2942475   
2.5869436  )
         29           H   tau(  29) = (   0.1847912   2.0774993   
2.5831402  )
         30           C   tau(  30) = (   0.3592043   2.4478761   
2.3523918  )
         31           H   tau(  31) = (   0.4508702   2.3339847   
2.1916390  )
         32           C   tau(  32) = (   0.3840796   2.7716849   
2.3558113  )
         33           C   tau(  33) = (   0.2426525   2.9368076   
2.5972370  )
         34           H   tau(  34) = (   0.2569344   3.1536872   
2.6005868  )
         35           C   tau(  35) = (   0.5525477   2.9449193   
2.1044759  )
         36           N   tau(  36) = (   0.6801646   3.2131617   
2.1874867  )
         37           H   tau(  37) = (   0.6632748   3.2781533   
2.3769217  )
         38           N   tau(  38) = (  -0.0906150   2.8406174   
3.3634907  )
         39           H   tau(  39) = (  -0.0238521   2.6531958   
3.3923124  )
         40           S   tau(  40) = (   0.5659009   2.8089918   
1.7379931  )
         41           C   tau(  41) = (   0.0999701   1.9537557   
1.3408043  )
         42           C   tau(  42) = (   0.2453250   2.1425566   
1.0896085  )
         43           C   tau(  43) = (   0.2240811   2.4670879   
1.0826997  )
         44           H   tau(  44) = (   0.1160326   2.5727362   
1.2390559  )
         45           C   tau(  45) = (   0.3644120   2.6318494   
0.8422858  )
         46           H   tau(  46) = (   0.3504732   2.8485976   
0.8384825  )
         47           C   tau(  47) = (   0.5248863   2.4782208   
0.6077341  )
         48           H   tau(  48) = (   0.6165523   2.5921122   
0.4469813  )
         49           C   tau(  49) = (   0.5497616   2.1544121   
0.6111536  )
         50           C   tau(  50) = (   0.4083345   1.9892893   
0.8525793  )
         51           H   tau(  51) = (   0.4226164   1.7724097   
0.8559291  )
         52           C   tau(  52) = (   0.7182297   1.9811777   
0.3598182  )
         53           N   tau(  53) = (   0.8458466   1.7129353   
0.4428290  )
         54           H   tau(  54) = (   0.8289568   1.6479436   
0.6322640  )
         55           H   tau(  55) = (   0.9459068   1.6029519   
0.3074087  )
         56           N   tau(  56) = (   0.0750670   2.0854796   
1.6188330  )
         57           H   tau(  57) = (   0.1418299   2.2729011   
1.6476547  )
         58           H   tau(  58) = (  -0.0080004   1.9839034   
1.7711765  )
         59           S   tau(  59) = (  -0.0290262   1.5900456   
1.2707389  )
         60           S   tau(  60) = (   0.4002189   2.1171051   
3.4826508  )
         61           C   tau(  61) = (   0.7343479   0.3117234   
0.4038534  )
         62           C   tau(  62) = (   0.5889930   0.5005243   
0.6550492  )
         63           C   tau(  63) = (   0.6102369   0.8250556   
0.6619580  )
         64           H   tau(  64) = (   0.7182854   0.9307039   
0.5056018  )
         65           C   tau(  65) = (   0.4699059   0.9898171   
0.9023719  )
         66           H   tau(  66) = (   0.4838448   1.2065653   
0.9061752  )
         67           C   tau(  67) = (   0.3094317   0.8361885   
1.1369236  )
         68           H   tau(  68) = (   0.2177657   0.9500799   
1.2976764  )
         69           C   tau(  69) = (   0.2845564   0.5123798   
1.1335041  )
         70           C   tau(  70) = (   0.4259835   0.3472570   
0.8920784  )
         71           H   tau(  71) = (   0.4117016   0.1303774   
0.8887286  )
         72           C   tau(  72) = (   0.1160882   0.3391454   
1.3848395  )
         73           N   tau(  73) = (  -0.0115286   0.0709030   
1.3018287  )
         74           H   tau(  74) = (   0.0053611   0.0059113   
1.1123938  )
         75           N   tau(  75) = (   0.7592510   0.4434472   
0.1258247  )
         76           H   tau(  76) = (   0.6924881   0.6308688   
0.0970030  )
         77           S   tau(  77) = (   0.1027351   0.4750728   
1.7513223  )
         78           H   tau(  78) = (   0.5109543   0.3418711   
3.4627966  )
         79           H   tau(  79) = (  -0.1115888   3.2449842   
1.4372490  )
         80           S   tau(  80) = (   0.8633441   3.2320779   
0.4739188  )

      number of k points=     4
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.1250000   0.0761252   0.0835180), wk =   0.5000000
         k(    2) = (   0.1250000   0.0761252  -0.0597766), wk =   0.5000000
         k(    3) = (   0.3750000   0.0761252   0.1072593), wk =   0.5000000
         k(    4) = (   0.3750000   0.0761252  -0.0360353), wk =   0.5000000

      Dense  grid:   584977 G-vectors     FFT dimensions: (  48, 160, 162)

      Largest allocated arrays     est. size (Mb)     dimensions
         Kohn-Sham Wavefunctions       138.54 Mb     (  73221,  124)
         NL pseudopotentials           554.16 Mb     (  73221,  496)
         Each V/rho on FFT grid         18.98 Mb     (1244160)
         Each G-vector array             4.46 Mb     ( 584977)
         G-vector shells                 1.13 Mb     ( 147725)
      Largest temporary arrays     est. size (Mb)     dimensions
         Auxiliary wavefunctions       554.16 Mb     (  73221,  496)
         Each subspace H/S matrix        3.75 Mb     ( 496, 496)
         Each <psi_i|beta_j> matrix      0.94 Mb     (    496,  124)
         Arrays for rho mixing         151.88 Mb     (1244160,   8)

      Initial potential from superposition of free atoms

      starting charge  247.99812, renormalised to  248.00000
      Starting wfc are  224 randomized atomic wfcs

      total cpu time spent up to now is       67.0 secs

      per-process dynamical memory:  1167.8 Mb

      Self-consistent Calculation

      iteration #  1     ecut=    80.00 Ry     beta=0.70
      Davidson diagonalization with overlap

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine  cegterg (41):
       cannot allocate hpsi
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
============================================================================================================
> Btw, are you trying also QE-GPU?
Yes, I tried both GPU-enabled and CPU-only version.
> (please mention name and institution if it is possible ;-)
Sorry, I forgot this. :(((

Thanks a lot!

Anton S. Lytvynenko,
L.V.Pisarzhevskii Institute of Physical Chemistry of the National 
Academy of Sciences of Ukraine (PhD student).




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