Trouble in H2O-32.inp of tests
Matt W
MattWa... at gmail.com
Fri May 20 08:46:40 UTC 2016
Hi,
there look to be multiple outputs in that file, probably from several runs
appending to the file (possibly at the same time).
I'd suggest you delete it and run again to get a clean log file and see how
that looks.
Matt
On Friday, May 20, 2016 at 9:28:38 AM UTC+1, Andre wrote:
>
> Dear all
> I am a new cp2k user and I am trying to run the file of
> H2O-32.inp derived from tests of cp2k 3.0.
> The problem is that the results from H2O-32.log are not incomplete and
> there are only a part of datas to be presented .
> The H2O-32.log is below :
>
>
> .................................................................................
>
> ..................................................................................
> SCF WAVEFUNCTION OPTIMIZATION
>
> ----------------------------------- OT
> ---------------------------------------
> Minimizer : DIIS : direct inversion
> in the iterative subspace
> using 7 DIIS vectors
> safer DIIS on
> Preconditioner : FULL_KINETIC : inversion of T + eS
> Precond_solver : DEFAULT
> stepsize : 0.15000000 energy_gap :
> 0.20000000
> eps_taylor : 0.10000E-15 max_taylor :
> 4
> ----------------------------------- OT
> ---------------------------------------
>
> Step Update method Time Convergence Total energy
> Change
>
> ------------------------------------------------------------------------------
> 1 OT DIIS 0.15E+00 2.0 0.01909729 -529.3015728815
> -5.29E+02
> 2 OT DIIS 0.15E+00 2.0 0.01238424 -536.3043281413
> -7.00E+00
> 3 OT DIIS 0.15E+00 2.1 0.00874280 -540.9240856869
> -4.62E+00
> SCF WAVEFUNCTION OPTIMIZATION
>
> ----------------------------------- OT
> ---------------------------------------
> Minimizer : DIIS : direct inversion
> in the iterative subspace
> using 7 DIIS vectors
> safer DIIS on
> Preconditioner : FULL_KINETIC : inversion of T + eS
> Precond_solver : DEFAULT
> stepsize : 0.15000000 energy_gap :
> 0.20000000
> eps_taylor : 0.10000E-15 max_taylor :
> 4
> ----------------------------------- OT
> ---------------------------------------
>
> Step Update method Time Convergence Total energy
> Change
>
> ------------------------------------------------------------------------------
> 1 OT DIIS 0.15E+00 2.0 0.01909729 -529.3015728815
> -5.29E+02
> 2 OT DIIS 0.15E+00 2.0 0.01238424 -536.3043281413
> -7.00E+00
> 3 OT DIIS 0.15E+00 2.1 0.00874280 -540.9240856869
> -4.62E+00
> 4 OT DIIS 0.15E+00 2.2 0.00605219 -544.3264898596
> -3.40E+00
> 5 OT DIIS 0.15E+00 1.9 0.00458609 -546.1883072280
> -1.86E+00
> 6 OT DIIS 0.15E+00 2.2 0.00351827 -547.5582206572
> -1.37E+00
> 7 OT DIIS 0.15E+00 1.9 0.00273439 -548.5013690323
> -9.43E-01
> 8 OT DIIS 0.15E+00 2.0 0.00208753 -549.1681124465
> -6.67E-01
> 9 OT DIIS 0.15E+00 2.0 0.00176820 -549.4777508042
> -3.10E-01
> 10 OT DIIS 0.15E+00 2.0 0.00140542 -549.7607744913
> -2.83E-01
> 11 OT DIIS 0.15E+00 1.9 0.00119366 -549.9316698865
> -1.71E-01
> 12 OT DIIS 0.15E+00 2.1 0.00102681 -550.0679169205
> -1.36E-01
> 13 OT DIIS 0.15E+00 2.0 0.00086881 -550.1763297478
> -1.08E-01
> 14 OT DIIS 0.15E+00 2.2 0.00075321 -550.2617782124
> -8.54E-02
> 15 OT DIIS 0.15E+00 2.0 0.00065234 -550.3266587632
> -6.49E-02
> 16 OT DIIS 0.15E+00 2.2 0.00053114 -550.3951316716
> -6.85E-02
> 17 OT DIIS 0.15E+00 2.1 0.00043158 -550.4411429882
> -4.60E-02
> 18 OT DIIS 0.15E+00 2.1 0.00038215 -550.4544741504
> -1.33E-02
> 19 OT DIIS 0.15E+00 2.2 0.00029242 -550.4788046848
> -2.43E-02
> 20 OT DIIS 0.15E+00 2.2 0.00023257 -550.4912263483
> -1.24E-02
> 21 OT DIIS 0.15E+00 2.0 0.00017773 -550.4995287216
> -8.30E-03
> 22 OT DIIS 0.15E+00 2.1 0.00014489 -550.5038245647
> -4.30E-03
> 23 OT DIIS 0.15E+00 2.2 0.00011821 -550.5069932324
> -3.17E-03
> 24 OT DIIS 0.15E+00 2.0 0.00010056 -550.5088236091
> -1.83E-03
> 25 OT DIIS 0.15E+00 2.2 0.00009136 -550.5098396803
> -1.02E-03
> 26 OT DIIS 0.15E+00 2.3 0.00007924 -550.5109597551
> -1.12E-03
> 27 OT DIIS 0.15E+00 2.4 0.00006762 -550.5121912497
> -1.23E-03
> 28 OT DIIS 0.15E+00 2.3 0.00006041 -550.5129952441
> -8.04E-04
> 29 OT DIIS 0.15E+00 7.8 0.00005408 -550.5137057372
> -7.10E-04
> 30 OT DIIS 0.15E+00 6.5 0.00004949 -550.5142473045
> -5.42E-04
> 31 OT DIIS 0.15E+00 7.5 0.00004573 -550.5147048985
> -4.58E-04
> 32 OT DIIS 0.15E+00 6.9 0.00004071 -550.5153134770
> -6.09E-04
> 33 OT DIIS 0.15E+00 6.4 0.00003751 -550.5157489841
> -4.36E-04
> 34 OT DIIS 0.15E+00 10.5 0.00003507 -550.5160928600
> -3.44E-04
> 35 OT DIIS 0.15E+00 2.7 0.00003259 -550.5164222164
> -3.29E-04
> 36 OT DIIS 0.15E+00 2.0 0.00002992 -550.5167468233
> -3.25E-04
> 37 OT DIIS 0.15E+00 4.5 0.00002808 -550.5170141541
> -2.67E-04
> 38 OT DIIS 0.15E+00 5.9 0.00002666 -550.5172021557
> -1.88E-04
> 39 OT DIIS 0.15E+00 5.2 0.00002497 -550.5174259635
> -2.24E-04
> 40 OT DIIS 0.15E+00 6.2 0.00002349 -550.5176150929
> -1.89E-04
> 41 OT DIIS 0.15E+00 6.5 0.00002169 -550.5178108530
> -1.96E-04
> 42 OT DIIS 0.15E+00 5.9 0.00002063 -550.5179284622
> -1.18E-04
> 43 OT DIIS 0.15E+00 7.2 0.00001949 -550.5180421551
> -1.14E-04
> 44 OT DIIS 0.15E+00 4.9 0.00001797 -550.5181724980
> -1.30E-04
> 45 OT DIIS 0.15E+00 5.4 0.00001694 -550.5182596580
> -8.72E-05 (this is all)
> Can anyone give me an advice as to what the problem might be ?
> Thank you. I really appreciate it.
>
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