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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