<div dir="ltr">Hi, the output file is too large to upload. I Interrupt this task, and restart from the filename.restart, it can run fast at the every steps .<div>I attach the end of the my interrupt task.</div><div><br></div><div><div>*******************************************************************************</div><div> ENSEMBLE TYPE                =                                              NVT</div><div> STEP NUMBER                  =                                             2148</div><div> TIME [fs]                    =                                      2148.000000</div><div> CONSERVED QUANTITY [hartree] =                              -0.190313285471E+04</div><div><br></div><div>                                              INSTANTANEOUS             AVERAGES</div><div> CPU TIME [s]                 =                     1126.39                55.62</div><div> ENERGY DRIFT PER ATOM [K]    =          0.144496897105E+02   0.106968597441E+02</div><div> POTENTIAL ENERGY[hartree]    =         -0.190310055425E+04  -0.190315711107E+04</div><div> KINETIC ENERGY [hartree]     =          0.424781016194E+00   0.388406053299E+00</div><div> TEMPERATURE [K]              =                     311.580              284.898</div></div><div><br></div><div><br></div><div>my restart job:</div><div><div>*******************************************************************************</div><div> ENSEMBLE TYPE                =                                              NVT</div><div> STEP NUMBER                  =                                             2879</div><div> TIME [fs]                    =                                      2879.000000</div><div> CONSERVED QUANTITY [hartree] =                              -0.190313525184E+04</div><div><br></div><div>                                              INSTANTANEOUS             AVERAGES</div><div> CPU TIME [s]                 =                       33.54                45.19</div><div> ENERGY DRIFT PER ATOM [K]    =          0.125381875450E+02   0.112253094524E+02</div><div> POTENTIAL ENERGY[hartree]    =         -0.190313820972E+04  -0.190315644925E+04</div><div> KINETIC ENERGY [hartree]     =          0.370838312434E+00   0.391549366589E+00</div><div> TEMPERATURE [K]              =                     272.012              287.204</div><div> *******************************************************************************</div></div><div><br>在 2015年4月30日星期四 UTC+8下午12:32:45，jumi...@gmail.com写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear  cp2k users and developers,<div>         I run MD at NVT, however, after run about 2000 steps, the job run slowly and slowly. if I restart the job from the slow step point, the job can run fast like at start time.  anyone have the similar problem?</div><div>         I attach my input. </div><div><br></div><div><br></div><div><div> mixed_precision    : F</div><div><br></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   94.8     0.00003762     -1903.1123236014 -1.90E+03</div><div>     2 OT DIIS     0.15E+00 1387.5     0.00002286     -1903.1127142782 -3.91E-04</div><div>     3 OT DIIS     0.15E+00  143.4     0.00001048     -1903.1129615906 -2.47E-04</div><div>     4 OT DIIS     0.15E+00  264.3     0.00000683     -1903.1130262224 -6.46E-05</div><div><br></div><div>  *** SCF run converged in     4 steps ***</div><div><br></div><div><br></div><div>  Electronic density on regular grids:      -1312.0000002470       -0.0000002470</div><div>  Core density on regular grids:             1311.9999997705       -0.0000002295</div><div>  Total charge density on r-space grids:       -0.0000004765</div><div>  Total charge density g-space grids:          -0.0000004765</div></div></div></blockquote></div></div>