Trouble in H2O-32.inp of tests
Andre
2052015... at stu.xmu.edu.cn
Fri May 20 10:54:55 UTC 2016
Thanks for your quick reply here , I tried it as you said ,but the problem
still exists,similar situation appears in the H2O-64.log .Do you have any
other solution suggestion?
在 2016年5月20日星期五 UTC+8下午4:46:40，Matt W写道：
>
> 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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