> NSTEP = 107800 TIME(PS) = 10607.800 TEMP(K) = 43292.26 PRESS =289914.1
> Since the program is printing out the pressure, my guess is that this may not
> be an NVE simulation(?). Do you somehow have ntp=1 but no thermostat? If so,
> that is your problem...for constant energy simulations you must set ntp=0.
Hi, thank you for your reply. I will test the beginning of the run and report it here. Regarding the input file, I set ntp=1 and taup=9999999 so that I can monitor the pressure as you suggested in another post.
Here is the input. Please let me know if it looks OK
imin = 0, ntx = 5, irest = 1, iwrap = 1, ig = -1, tol = 0.0000001,
ntb = 2, cut = 15, ntc = 2,
ntt = 0, ntf = 2, tempi = 298.15, temp0 = 298.15,
ntp = 1, pres0 = 1.0, tautp = 2.00, taup = 99999999999,
nstlim = 1000000, nscm = -1, dt = 0.0010, nsnb = 50,
ntpr = 200, ntwx = 5000, ntwr = 5000,
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Received on Sun May 04 2014 - 11:30:04 PDT
