From: Tamal Banerjee (tamal_at_iitk.ac.in)
Date: Wed Mar 08 2006 - 08:49:57 CST
I am doing MD simulation in NVE ensemble.But having a negative GPRESSURE
and PRESSURE.What does that indictate.Prior to that i have done the
minimization,heating and equilibriation steps.
Kindly look at the
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP TOTAL2
TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME
PRESSAVG GPRESSAVG
WRITING COORDINATES TO DCD FILE AT STEP 832000
TIMING: 833000 CPU: 114358, 0.197719/step Wall: 114358, 0.197718/step,
9.17192 hours remaining, 0 kB of memory in use.
ENERGY: 833000 2901.9982 83540.1370 589.4835
1.4493 -11176.6125 -4284.2485 0.0000 0.0000
5125.9289 76698.1358 509.6789 76712.3288
76713.0510 504.0505 -1093.4390 -1097.6505
129880.6603 -984.1841 -984.1256
Kindly advise
Tamal
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