[CP2K:1256] Convergence problem on CRAY-XT4

Teodoro Laino teodor... at gmail.com
Thu Jul 31 12:23:39 CEST 2008


Dear Jun,

With the few information you've posted I would consider the  
possibility that you link corrupted libraries.
Having an executable does not necessarily mean that it's gonna work!

You could double-check (for example) building a PGI executable (care  
is required in picking the right
PGI compiler version!) on the XT4.
Or additionally run the input H2O.inp for 100-1000 MD steps and check  
that the runs (on XT4-pathscale and
another machine of your choice) do not diverge! Within numerical  
accuracy they should be similar.

Teo


On 31 Jul 2008, at 12:12, Jun wrote:

>
> 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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