Dear Amber Users,
I have been running a MD simulation and have had no
problem for the first ~800 ps. However, I just
checked the status of my job and it had quit. The
bottom of the output file has the following message:
vlimit exceeded for step 19679; vmax =1.31771616E+260
vlimit exceeded for step 19681; vmax =215.398889
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 3 10 5 6
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
Here is my input file:
nmropt = 0, irest = 1,
ntx = 7, ntrx = 1, ntxo = 1,
ntpr = 100, ntwx = 500, ntwv = 0,
ntwe = 0,
ntwr = 5000,
ntf = 2, ntb = 2,
cut = 11.0, nsnb = 10,
nstlim = 250000,
t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 100.0,
ig = 71277, heat = 0.0,
ntt = 1,
tautp = 0.2,
vlimit = 20.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
taup = 0.2, npscal = 1,
ntc = 2, tol = 0.0005,
&end
Can someone please tell me whether and how this
problem can be fixed?
Thank you very much,
Peter Anderson
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Received on Sat Jul 05 2003 - 17:53:00 PDT
