Hi all,
I am getting the error below in an ABMD calculation . This is a vlimit error
and I know that it can mean having bad geometries but I do not think that is
the case here.
The system has been carefully minimized and equilibrated. ABMD calculation
was started from a stable equilibrium MD of about 80ns ( actually still on
now for over 100 ns ).
I an trying to sample some dihedrals (psi,phi) just to make sure normal MD
is sampling all relevant areas. ABMD input file also pasted below.
Any thoughts welcome!
Emmanuel.
wrapping first mol.: -18.48774 13.07281 22.64277
wrapping first mol.: -18.48774 13.07281 22.64277
NSTEP = 710000 TIME(PS) = 83562.000 TEMP(K) = 302.73 PRESS =
502.2
Etot = -4041.3916 EKtot = 990.2130 EPtot =
-5031.6046
BOND = 13.0136 ANGLE = 22.2378 DIHED =
25.5362
1-4 NB = 7.4077 1-4 EEL = 239.6459 VDWAALS =
770.5293
EELEC = -6109.9750 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 481.4990 VIRIAL = 303.4892 VOLUME =
16417.0115
Density =
0.9993
Ewald error estimate: 0.8212E-04
------------------------------------------------------------------------------
vlimit exceeded for step 710190; vmax = 119.8001
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 0 6 11 12
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
ABMD input
&cntrl
imin = 0, irest = 1, ntx = 5,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 8, ntr = 0,
ntc = 2, ntf = 2,
ntt = 3, gamma_ln = 1.0,
nstlim = 50000000, dt = 0.002, ig = -1,iwrap=1,
ntpr = 500, ntwx = 500, ntwv = 500, ntwr = 500
/
ncsu_abmd
mode = FLOODING
monitor_file = 'abmd.txt'
monitor_freq = 50
umbrella_file = 'umbrella.nc'
timescale = 5.0
variable
type = TORSION
i = (28,22,13,11)
min = -3.142 max = 3.142
resolution = 0.2
end variable
variable
type = TORSION
i = (8,11,13,22)
min = -3.142 max = 3.142
resolution = 0.2
end variable
end ncsu_abmd
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Received on Mon Apr 12 2010 - 09:30:02 PDT
