Restart MSST makes box expanding

Yiyang yiyan... at asu.edu
Tue Jan 3 22:10:41 CET 2017



Hello, 


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.

For this purpose, I used the 'C_tersoff.inp' example (classical MD) and 
made a test. The script is attached.

I performed three runs:

The first run uses the attached script, without any change, to run MSST for 
2000 steps, which provides state data for the 'original curve'.

The second run modifies the first two lines of the script as:
    @SET RESTART         FSLSE
    @SET NSTEP              1500

The third run modified the first two lines as:
    @SET RESTART          TRUE
    @SET NSTEP              500

The second and third runs provides state data for the restart curve.


<https://lh3.googleusercontent.com/-UQh6dBqA9z4/WGv1sKFx-gI/AAAAAAAAAAU/JhLI57yZMUQiGZodIDtcgRnBMh5Tp857ACLcB/s1600/history-msst.png>

As we can see, the restart run makes the box explode.


>From the output file, the restarted variables include:


 *******************************************************************************

 *                            RESTART INFORMATION                           
   *

 *******************************************************************************

 *                                                                         
    *

 *    RESTART FILE NAME: C_tersoff-1.restart                               
    *

 *                                                                         
    *

 * RESTARTED QUANTITIES:                                                   
    *

 *                       CELL                                               
   *

 *                       COORDINATES                                       
    *

 *                       RANDOM NUMBER GENERATOR                           
    *

 *                       VELOCITIES                                         
   *

 *                       MD COUNTERS                                       
    *

 *                       MD AVERAGES                                       
    *

 *                       BAROSTAT                                           
   *

 *                       PARTICLE THERMOSTAT                               
    *

 *                       REAL TIME PROPAGATION                             
    *

 *                       PINT BEAD POSITIONS                               
    *

 *                       PINT BEAD VELOCITIES                               
   *

 *                       PINT NOSE THERMOSTAT                               
   *

 *                       PINT GLE THERMOSTAT                               
    *

 *                       HELIUM BEAD POSITIONS                             
    *

 *                       HELIUM PERMUTATION STATE                           
   *

 *                       HELIUM FORCES ON SOLUTE                           
    *

 *                       HELIUM RNG STATE                                   
   *

 *******************************************************************************


What should I do to make a correct restart run for MSST? Specifically, what 
variables should I read from restart file?


Using 'RESTART_DEFAULT    .FALSE.' then read only

CELL, COORDINATES, VELOCITIES, BAROSTAT, PARTICLE THERMOSTAT

cannot solve this problem.


Thanks


Regard,

Yiyang

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