<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 2016年5月20日星期五 UTC+8下午4:46:40，Matt W写道：<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>