How to continue restarting twice or more?

Zhigang cn.zg... at gmail.com
Sat Mar 27 21:32:14 CET 2010


Hi, everyone, I don't know if anyone has met with the same problem
since I got no relevant information when I have a rough search on the
previous messages. Here is the problem:

(1) Firstly I carried out an entirely new run, and got the file
run1.restart;

(2) then I modified the input file with the following lines (and
deleted the FORCE_EVAL%SUBSYS section):
           &EXT_RESTART
                RESTART_FILE_NAME run1.restart
                RESTART_POS
                RESTART_VEL
                RESTART_CELL
                RESTART_COUNTERS FALSE
                RESTART_AVERAGES FALSE
                RESTART_KG_THERMOSTAT FALSE
                RESTART_THERMOSTAT FALSE
           &END EXT_RESTART
After the this run, I got the run2.restart;

(3) And I continued to carry out the third run with run2.restart, but
failed because coordinates and velocities are missing in run2.restart.

Is there any additional switch to turn on the coordinates and
velocities writing in restart file when I restart from the previous
run? Or is this a minor flaw for CP2K with unexpected operations?

Thanks in advance!




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