<div dir="ltr"><p style="text-align:left;clear:both">Hello, <br></p><p style="text-align:left;clear:both"><br></p><div>I need to perform a QS MSST shock simulation which has to be divided into several separated runs, because each run will take very long time.</div><div><br></div><div>For this purpose, I used the 'C_tersoff.inp' example (classical MD) and made a test. The script is attached.</div><div><br></div><div>I performed three runs:</div><div><br></div><div>The first run uses the attached script, without any change, to run MSST for 2000 steps, which provides state data for the 'original curve'.</div><div><br></div><div>The second run modifies the first two lines of the script as:</div><div><div>    @SET RESTART         FSLSE</div><div>    @SET NSTEP              1500</div></div><div><br></div><div>The third run modified the first two lines as:</div><div><div>    @SET RESTART          TRUE</div><div>    @SET NSTEP              500</div></div><div><br></div><div>The second and third runs provides state data for the restart curve.</div><div><br></div><div><br></div><p style="text-align:center;clear:both"><a href="https://lh3.googleusercontent.com/-UQh6dBqA9z4/WGv1sKFx-gI/AAAAAAAAAAU/JhLI57yZMUQiGZodIDtcgRnBMh5Tp857ACLcB/s1600/history-msst.png" style="margin-left:1em;margin-right:1em" target="_blank"><img src="https://lh3.googleusercontent.com/-UQh6dBqA9z4/WGv1sKFx-gI/AAAAAAAAAAU/JhLI57yZMUQiGZodIDtcgRnBMh5Tp857ACLcB/s400/history-msst.png" border="0" width="385" height="400"></a></p><p style="text-align:left;clear:both">As we can see, the restart run makes the box explode.</p><p style="text-align:left;clear:both"><br></p><p style="text-align:left;clear:both">From the output file, the restarted variables include:</p><p style="text-align:left;clear:both"><br></p><p style="clear:both"> *****************************<wbr>******************************<wbr>********************</p><p style="clear:both"> *                            RESTART INFORMATION                              *</p><p style="clear:both"> *****************************<wbr>******************************<wbr>********************</p><p style="clear:both"> *                                                                             *</p><p style="clear:both"> *    RESTART FILE NAME: C_tersoff-1.restart                                   *</p><p style="clear:both"> *                                                                             *</p><p style="clear:both"> * RESTARTED QUANTITIES:                                                       *</p><p style="clear:both"> *                       CELL                                                  *</p><p style="clear:both"> *                       COORDINATES                                           *</p><p style="clear:both"> *                       RANDOM NUMBER GENERATOR                               *</p><p style="clear:both"> *                       VELOCITIES                                            *</p><p style="clear:both"> *                       MD COUNTERS                                           *</p><p style="clear:both"> *                       MD AVERAGES                                           *</p><p style="clear:both"> *                       BAROSTAT                                              *</p><p style="clear:both"> *                       PARTICLE THERMOSTAT                                   *</p><p style="clear:both"> *                       REAL TIME PROPAGATION                                 *</p><p style="clear:both"> *                       PINT BEAD POSITIONS                                   *</p><p style="clear:both"> *                       PINT BEAD VELOCITIES                                  *</p><p style="clear:both"> *                       PINT NOSE THERMOSTAT                                  *</p><p style="clear:both"> *                       PINT GLE THERMOSTAT                                   *</p><p style="clear:both"> *                       HELIUM BEAD POSITIONS                                 *</p><p style="clear:both"> *                       HELIUM PERMUTATION STATE                              *</p><p style="clear:both"> *                       HELIUM FORCES ON SOLUTE                               *</p><p style="clear:both"> *                       HELIUM RNG STATE                                      *</p><p style="clear:both"> *****************************<wbr>******************************<wbr>********************</p><p style="clear:both"><br></p><p style="clear:both">What should I do to make a correct restart run for MSST? Specifically, what variables should I read from restart file?</p><p style="clear:both"><br></p><p style="clear:both">Using 'RESTART_DEFAULT    .FALSE.' then read only</p><p style="clear:both">CELL, COORDINATES, VELOCITIES, BAROSTAT, PARTICLE THERMOSTAT</p><p style="clear:both">cannot solve this problem.</p><p style="clear:both"><br></p><p style="clear:both">Thanks</p><p style="clear:both"><br></p><p style="clear:both">Regard,</p><p style="clear:both">Yiyang</p><div><br></div></div>