AMBER Archive (2002)

Subject: Equilibration output Amber7

From: Fredrick Robin Devadoss (fredrick_at_mbu.iisc.ernet.in)
Date: Fri Nov 22 2002 - 03:42:32 CST

Dear amber users,
while running an equilibration, i got the following in the output
file........... check COM velocity, temp: 0.000002 0.00(Removed)
it comes in between every 50 steps.......... like this.........

HERE IS THE OUTPUT:

check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)

 NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 6.33 PRESS =
1764.8
 Etot = 4513.9746 EKtot = 168.5182 EPtot =
4345.4564
 BOND = 14.0843 ANGLE = 103.8661 DIHED =
387.9850
 1-4 NB = 176.4341 1-4 EEL = -10.8820 VDWAALS =
-3307.9063
 EELEC = 6978.7228 EHBOND = 0.0000 RESTRAINT =
3.1523
 EAMBER (non-restraint) = 4342.3042
 EKCMT = 123.2608 VIRIAL = -6858.4457 VOLUME =
183229.3353
                                                Density =
0.7435
 Ewald error estimate: 0.5609E+00
 
------------------------------------------------------------------------------

check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)
check COM velocity, temp: 0.000002 0.00(Removed)

Like this, it's keep on going upto NSTEP=1000...........

Can anyone explain me why it is coming like this?
my input file is as follows............

Equilibration run for heating the system
 &cntrl
   imin = 0, ntx = 1, ntrx = 1, ntxo = 1, ntpr = 50,
   irest = 0, ntwr = 1000, ntwx = 1000,
   ntwv = 1000, ntwe = 1000, ntf = 2, ntc = 2,
   cut = 8.0, igb = 0, scee = 1.2, scnb = 2.0,
   nsnb = 25, dielc = 78.5, ntr = 1,
   nstlim = 1000, nscm = 1, t = 0, dt = 0.001,
   temp0 = 20.0, tempi = 0.0,
   heat = 0.0, ntb = 2, ntt = 1, tautp = 0.10,
   ntp = 1, pres0 = 1.0, comp = 44.6, taup = 0.2,
   tol = 0.0001,
 &end
 &ewald
   nfft1 = 64, nfft2 = 64, nfft3 = 64, order = 4,
   ew_type = 0, dsum_tol = 0.00001, nbflag = 0,
   eedmeth = 5,
 &end
group no 1
10
RES 1 24
END
END

Can anyone explain me why it is coming like this?

thanks in advance

regards
fredrick. 

--