Convergence problem on CRAY-XT4

Matt W MattWa... at gmail.com
Thu Jul 31 18:40:24 CEST 2008


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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