From: Mert Gür (gurmert_at_gmail.com)
Date: Tue Dec 01 2009 - 03:10:30 CST
Hi everyone,
After restarting my simulation I observe that the potential energy is
exactly the same whereas the kinetic energy differs slightly(Shown below).
Where does this very small discrepancy in kinetic energy comes from? I was
considering an roundoff error ....but shouldn't be the same round off error
included in the potential energy then?
Thanks in advance.
Best,
Mert
The last step in my simulation
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY
MISC KINETIC TOTAL TEMP
TOTAL2 TOTAL3 TEMPAVG PRESSURE
GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 5260000 5413.9691 3062.2414 29.5792
4.9097 -70309.6491 7182.5188 0.0000 0.0000
14544.1653 -40072.2656 309.9742 -39935.0731
-39936.8342 310.4262 -189.8211 -212.8311
153601.2160 11.0813 11.4240
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5260000
WRITING COORDINATES TO DCD FILE AT STEP 5260000
WRITING COORDINATES TO RESTART FILE AT STEP 5260000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 5260000
FINISHED WRITING RESTART VELOCITIES
After restarting my simulation
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY
MISC KINETIC TOTAL TEMP
TOTAL2 TOTAL3 TEMPAVG PRESSURE
GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 5413.9691 3062.2414 29.5792
4.9097 -70309.5199 7182.3953 0.0000 0.0000
14543.9888 -40072.4364 309.9705 -39935.7659
-39935.7659 309.9705 -190.6196 -212.3171
153601.4592 -190.6196 -212.3171
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