restarting NPT MD
Luca
luca.d... at gmail.com
Sun Oct 15 17:58:17 UTC 2017
Dear all
I tried to restart an NPT simulation by putting in my input file the
following section:
&EXT_RESTART ON
RESTART_DEFAULT F
RESTART_FILE_NAME myjob-1.restart
RESTART_POS T
RESTART_COUNTERS T
RESTART_VEL T
RESTART_THERMOSTAT T
RESTART_BAROSTAT T
RESTART_BAROSTAT_THERMOSTAT T
&END EXT_RESTART
Notwithstanding the restart section, I get strong oscillation in the
average pressure at the beginning of the restarted simulation (please see
the attached).
On the contrary, the temperature and the potential energy do not show (as
expected) jumps. Could someone point out whether I am missing something in
the restart section?
The simulation is an NPT_I simulation. I have also found the calculation
crashes at the first iteration if I try a restart by changing NPT_I with
NPT_F. Is this normal?
Do I have to add something else in the restart section?
Luca
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