From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Wed Mar 08 2006 - 11:32:21 CST
Tamal,
This may indicate an improper equilibration. How long was the equilibration
step, what kind of barostat/thermostat parameters did you use, and how did
the periodic box dimensions (cf. .xst file) behave during that stage?
Also, the question I should have asked first: what kind of system are you
simulating?
Jerome
Le Mercredi 8 Mars 2006 15:49, Tamal Banerjee a écrit :
> 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
-- Jérôme Hénin Equipe de Dynamique des Assemblages Membranaires Université Henri Poincaré / CNRS Tel : (33) 3 83 68 43 91 Fax : (33) 3 83 68 43 87 http://www.edam.uhp-nancy.fr/
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