Convergence problem on CRAY-XT4

Jun chen... at googlemail.com
Thu Jul 31 12:12:42 CEST 2008


Hello,

I recently compiled cp2k on CRAY-XT4 by using both PGI and PathScale.
I noticed that the wavefunction optimization is very difficult to
converge for both excutables. The most strange is that given the SAME
input file my system is very easy to reach convergence on other
machines.
I would like to post my input file, but it looks like the problem only
takes place on CRAY-XT4 in my case. So you may not reproduce it, and I
am only posting the part of my input file which, I think, is relevant
to wavefunction optimization and the part of my output file where
optimization went wrong as follows:

#########INPUT################################
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER (2~4)   ## the values in parenthesis are
given which I tried.
      MAP_CONSISTENT (T or F)
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      MAX_SCF (50 or 100)
      &OUTER_SCF
         EPS_SCF 1.0E-6
         MAX_SCF (3 or 10)
      &END
      &OT
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL
         ENERGY_GAP 0.001
      &END


###########OUTPUT#########################################

 SCF WAVEFUNCTION OPTIMIZATION

  Step  Update method              Time         Convergence
Total energy
 
-----------------------------------------------------------------------------

  ----------------------------------- OT
--------------------------------------

  Allowing for rotations:  F
  minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 diis vectors
                                         - safer DIIS on
  preconditioner : FULL_ALL            : diagonalization, state
selective
  precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.00100000
  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  ----------------------------------- OT
--------------------------------------
     1  OT DIIS        0.15E+00    3.40        0.0004048620
-550.5990644512
     2  OT DIIS        0.15E+00    1.68        0.0002257035
-550.6014079478
     3  OT DIIS        0.15E+00    1.68        0.0001567544
-550.6018086605
     4  OT DIIS        0.15E+00    1.69        0.0001478501
-550.6019282717
     5  OT DIIS        0.15E+00    1.68        0.0000140029
-550.6020148403
     6  OT DIIS        0.15E+00    1.68        0.0000075576
-550.6020158434
     7  OT DIIS        0.15E+00    1.68        0.0000015240
-550.6020162166
     8  OT DIIS        0.15E+00    1.68        0.0000009637
-550.6020162310

  *** SCF run converged in     8 steps ***

 SCF WAVEFUNCTION OPTIMIZATION

  Step  Update method              Time         Convergence
Total energy
 
-----------------------------------------------------------------------------

  ----------------------------------- OT
--------------------------------------

  Allowing for rotations:  F
  minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 diis vectors
                                         - safer DIIS on
  preconditioner : FULL_ALL            : diagonalization, state
selective
  precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.00100000
  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  ----------------------------------- OT
--------------------------------------
     1  OT DIIS        0.15E+00    3.46        0.0003244345
-550.5979524631
     2  OT DIIS        0.15E+00    1.72        0.3582792984
-549.0562074774
     3  OT DIIS        0.15E+00    1.67        0.0666815909
-550.5510068528
     4  OT DIIS        0.15E+00    1.68        0.0187452394
-550.5922361883
     5  OT DIIS        0.15E+00    1.68        0.0150188254
-550.5956444599
     6  OT DIIS        0.15E+00    1.68        0.0128561075
-550.5977731312
     7  OT DIIS        0.15E+00    1.68        0.0040306865
-550.5994603925
     8  OT DIIS        0.15E+00    1.73        0.0048897159
-550.5994262759
     9  OT DIIS        0.15E+00    1.72        0.5803940138
-543.6958955076
    10  OT DIIS        0.15E+00    1.71        0.4790483717
-546.8306205842
    11  OT DIIS        0.15E+00    1.71        0.4484756049
-546.9703801129
    12  OT DIIS        0.15E+00    1.72        0.2892482006
-549.4963848215
    13  OT DIIS        0.15E+00    1.72        0.3169120672
-549.2594466122
    14  OT DIIS        0.15E+00    1.72        0.5450061041
-544.1285722851
    15  OT DIIS        0.15E+00    1.71        0.6151522120
-536.7805473515
    16  OT DIIS        0.15E+00    1.71        0.5325127470
-526.5036282220
    17  OT SD          0.15E+00    1.72        0.7054506576
-524.6187705129
    18  OT SD          0.15E+00    1.72        0.5975827285
-527.1046228683
    19  OT DIIS        0.15E+00    1.72        0.4534629356
-512.6076934035
    20  OT SD          0.15E+00    1.72        0.7051716877
-517.2153320735
    21  OT DIIS        0.15E+00    1.72        0.5978949130
-518.9935225798
    22  OT DIIS        0.15E+00    1.72        0.7366880553
-523.9580140056
    23  OT DIIS        0.15E+00    1.71        0.3665273981
-522.5952663063
    24  OT DIIS        0.15E+00    1.72        0.6103029589
-525.7386134805
    25  OT DIIS        0.15E+00    1.72        0.5928273741
-518.3433269985
    26  OT SD          0.15E+00    1.72        0.7915683684
-518.6178872028
    27  OT DIIS        0.15E+00    1.71        0.7345116014
-512.5592906776
    28  OT SD          0.15E+00    1.72        0.5757627653
-524.7933568324
    29  OT DIIS        0.15E+00    1.72        0.5340765779
-510.3937429997
    30  OT DIIS        0.15E+00    1.71        0.3588817726
-518.3632287287
    31  OT DIIS        0.15E+00    1.72        0.5929348962
-517.3686220959
    32  OT SD          0.15E+00    1.72        0.6086867431
-527.8008731379
    33  OT DIIS        0.15E+00    1.72        0.6442183785
-519.1398893073
    34  OT DIIS        0.15E+00    1.72        0.3082463661
-520.3827365013
    35  OT DIIS        0.15E+00    1.71        0.3314197627
-529.5746297456
    36  OT SD          0.15E+00    1.72        0.3885674426
-526.7342639127
    37  OT DIIS        0.15E+00    1.72        0.4995344780
-525.5986233130
    38  OT DIIS        0.15E+00    1.72        0.6351236115
-525.2137191379
    39  OT DIIS        0.15E+00    1.71        0.5600541470
-521.4553860108
    40  OT SD          0.15E+00    1.72        0.4898312593
-514.6756173144
    41  OT SD          0.15E+00    1.72        0.3839304985
-519.7044911599
    42  OT SD          0.15E+00    1.73        0.6481227248
-517.4644351710
    43  OT DIIS        0.15E+00    1.71        0.6886092282
-520.6408127027
    44  OT DIIS        0.15E+00    1.72        0.6312517577
-524.8666830876
    45  OT DIIS        0.15E+00    1.72        0.4446104788
-530.0778790639
    46  OT DIIS        0.15E+00    1.72        0.6867056507
-521.6599553796
    47  OT SD          0.15E+00    1.72        0.6491170077
-526.4536650096
    48  OT DIIS        0.15E+00    1.72        0.5138815903
-520.7176635427
    49  OT DIIS        0.15E+00    1.71        0.3587928611
-525.4360111551
    50  OT DIIS        0.15E+00    1.72        0.5940637552
-532.4076679538

  *** SCF run NOT converged ***
#######################END#########################

I am new to cp2k, and have no clue what is going on there.
Any comment will be appreciated.

Cheers,
Jun




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