<div dir="ltr">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?<br><br>在 2016å¹´5月20日星期五 UTC+8下åˆ4:46:40，Matt W写é“：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div><br></div><div>there look to be multiple outputs in that file, probably from several runs appending to the file (possibly at the same time). </div><div><br></div><div>I'd suggest you delete it and run again to get a clean log file and see how that looks.</div><div><br></div><div>Matt<br><br>On Friday, May 20, 2016 at 9:28:38 AM UTC+1, Andre wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all<div>      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. </div><div>The problem is that the results from  H2O-32.log are not incomplete and there are only a part of datas to be presented . </div><div> The H2O-32.log is below :<br></div><div><br></div><div> ..............................<wbr>..............................<wbr>.....................</div><div>..............................<wbr>..............................<wbr>......................</div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> ------------------------------<wbr>----- OT ------------------------------<wbr>---------</div><div> Minimizer    : DIIS         : direct inversion</div><div>                     in the iterative subspace</div><div>                     using  7 DIIS vectors</div><div>                     safer DIIS on</div><div> Preconditioner : FULL_KINETIC     : inversion of T + eS</div><div> Precond_solver : DEFAULT</div><div> stepsize    :   0.15000000          energy_gap   :   0.20000000</div><div> eps_taylor   :  0.10000E-15          max_taylor   :       4</div><div> ------------------------------<wbr>----- OT ------------------------------<wbr>---------</div><div><br></div><div> Step   Update method    Time   Convergence     Total energy   Change</div><div> ------------------------------<wbr>------------------------------<wbr>------------------</div><div>   1 OT DIIS   0.15E+00   2.0   0.01909729    -529.3015728815 -5.29E+02</div><div>   2 OT DIIS   0.15E+00   2.0   0.01238424    -536.3043281413 -7.00E+00</div><div>   3 OT DIIS   0.15E+00   2.1   0.00874280    -540.9240856869 -4.62E+00</div><div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> ------------------------------<wbr>----- OT ------------------------------<wbr>---------</div><div> Minimizer    : DIIS         : direct inversion</div><div>                     in the iterative subspace</div><div>                     using  7 DIIS vectors</div><div>                     safer DIIS on</div><div> Preconditioner : FULL_KINETIC     : inversion of T + eS</div><div> Precond_solver : DEFAULT</div><div> stepsize    :   0.15000000          energy_gap   :   0.20000000</div><div> eps_taylor   :  0.10000E-15          max_taylor   :       4</div><div> ------------------------------<wbr>----- OT ------------------------------<wbr>---------</div><div><br></div><div> Step   Update method    Time   Convergence     Total energy   Change</div><div> ------------------------------<wbr>------------------------------<wbr>------------------</div><div>   1 OT DIIS   0.15E+00   2.0   0.01909729    -529.3015728815 -5.29E+02</div><div>   2 OT DIIS   0.15E+00   2.0   0.01238424    -536.3043281413 -7.00E+00</div><div>   3 OT DIIS   0.15E+00   2.1   0.00874280    -540.9240856869 -4.62E+00</div></div><div><div>   4 OT DIIS   0.15E+00   2.2   0.00605219    -544.3264898596 -3.40E+00</div><div>   5 OT DIIS   0.15E+00   1.9   0.00458609    -546.1883072280 -1.86E+00</div><div>   6 OT DIIS   0.15E+00   2.2   0.00351827    -547.5582206572 -1.37E+00</div><div>   7 OT DIIS   0.15E+00   1.9   0.00273439    -548.5013690323 -9.43E-01</div><div>   8 OT DIIS   0.15E+00   2.0   0.00208753    -549.1681124465 -6.67E-01</div><div>   9 OT DIIS   0.15E+00   2.0   0.00176820    -549.4777508042 -3.10E-01</div><div>  10 OT DIIS   0.15E+00   2.0   0.00140542    -549.7607744913 -2.83E-01</div><div>  11 OT DIIS   0.15E+00   1.9   0.00119366    -549.9316698865 -1.71E-01</div><div>  12 OT DIIS   0.15E+00   2.1   0.00102681    -550.0679169205 -1.36E-01</div><div>  13 OT DIIS   0.15E+00   2.0   0.00086881    -550.1763297478 -1.08E-01</div><div>  14 OT DIIS   0.15E+00   2.2   0.00075321    -550.2617782124 -8.54E-02</div><div>  15 OT DIIS   0.15E+00   2.0   0.00065234    -550.3266587632 -6.49E-02</div><div>  16 OT DIIS   0.15E+00   2.2   0.00053114    -550.3951316716 -6.85E-02</div><div>  17 OT DIIS   0.15E+00   2.1   0.00043158    -550.4411429882 -4.60E-02</div><div>  18 OT DIIS   0.15E+00   2.1   0.00038215    -550.4544741504 -1.33E-02</div><div>  19 OT DIIS   0.15E+00   2.2   0.00029242    -550.4788046848 -2.43E-02</div><div>  20 OT DIIS   0.15E+00   2.2   0.00023257    -550.4912263483 -1.24E-02</div><div>  21 OT DIIS   0.15E+00   2.0   0.00017773    -550.4995287216 -8.30E-03</div><div>  22 OT DIIS   0.15E+00   2.1   0.00014489    -550.5038245647 -4.30E-03</div><div>  23 OT DIIS   0.15E+00   2.2   0.00011821    -550.5069932324 -3.17E-03</div><div>  24 OT DIIS   0.15E+00   2.0   0.00010056    -550.5088236091 -1.83E-03</div><div>  25 OT DIIS   0.15E+00   2.2   0.00009136    -550.5098396803 -1.02E-03</div><div>  26 OT DIIS   0.15E+00   2.3   0.00007924    -550.5109597551 -1.12E-03</div><div>  27 OT DIIS   0.15E+00   2.4   0.00006762    -550.5121912497 -1.23E-03</div><div>  28 OT DIIS   0.15E+00   2.3   0.00006041    -550.5129952441 -8.04E-04</div><div>  29 OT DIIS   0.15E+00   7.8   0.00005408    -550.5137057372 -7.10E-04</div><div>  30 OT DIIS   0.15E+00   6.5   0.00004949    -550.5142473045 -5.42E-04</div><div>  31 OT DIIS   0.15E+00   7.5   0.00004573    -550.5147048985 -4.58E-04</div><div>  32 OT DIIS   0.15E+00   6.9   0.00004071    -550.5153134770 -6.09E-04</div><div>  33 OT DIIS   0.15E+00   6.4   0.00003751    -550.5157489841 -4.36E-04</div><div>  34 OT DIIS   0.15E+00  10.5   0.00003507    -550.5160928600 -3.44E-04</div><div>  35 OT DIIS   0.15E+00   2.7   0.00003259    -550.5164222164 -3.29E-04</div><div>  36 OT DIIS   0.15E+00   2.0   0.00002992    -550.5167468233 -3.25E-04</div><div>  37 OT DIIS   0.15E+00   4.5   0.00002808    -550.5170141541 -2.67E-04</div><div>  38 OT DIIS   0.15E+00   5.9   0.00002666    -550.5172021557 -1.88E-04</div><div>  39 OT DIIS   0.15E+00   5.2   0.00002497    -550.5174259635 -2.24E-04</div><div>  40 OT DIIS   0.15E+00   6.2   0.00002349    -550.5176150929 -1.89E-04</div><div>  41 OT DIIS   0.15E+00   6.5   0.00002169    -550.5178108530 -1.96E-04</div><div>  42 OT DIIS   0.15E+00   5.9   0.00002063    -550.5179284622 -1.18E-04</div><div>  43 OT DIIS   0.15E+00   7.2   0.00001949    -550.5180421551 -1.14E-04</div><div>  44 OT DIIS   0.15E+00   4.9   0.00001797    -550.5181724980 -1.30E-04</div><div>  45 OT DIIS   0.15E+00   5.4   0.00001694    -550.5182596580 -8.72E-05  <font color="#ff0000"> (this is all)</font></div></div><div><div>Can anyone give me an advice as to what the problem might be ? </div><div>Thank you. I really appreciate it.</div></div></div></blockquote></div></div></blockquote></div>