[CP2K:1256] Convergence problem on CRAY-XT4
Teodoro Laino
teodor... at gmail.com
Thu Jul 31 10:23:39 UTC 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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