Convergence problem on CRAY-XT4

Jun chen... at googlemail.com
Fri Aug 1 11:50:07 CEST 2008


Hi Matt,

Thank you for the suggestion.
I tried -O0. It does make the executable much slower, but doesn't
solve the slow convergence problem.

Cheers,
Jun

On Jul 31, 5:40 pm, Matt W <MattWa... at gmail.com> wrote:
> Also be careful with the optimization, for me -03 produced highly
> entertaining results using pgi 7.1.4.  Try compiling a pdbg  version
> with -O0 and see if you still get the problems.
>
> Matt
>
> On Jul 31, 11:23 am, Teodoro Laino <teodor... at gmail.com> wrote:> 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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