Hello,
I have a problem running amber 14 (sander.MPI) for
the box of POL3 water (nat=216).
Here is the input:
&cntrl
igb = 0, imin = 0, ntx = 1, irest = 0,
ntb = 2, cut = 7,
ntpr = 100, ntwx = 100, ntwr = 100,
nstlim = 500, dt = 0.002,
ntc = 2, ntf = 2, iwrap = 1,
ntt = 3, gamma_ln=1.0,
tempi = 278.15, temp0 = 278.15,
tautp = 0.5, ig = -1, vlimit = 10.0,
ntp = 1, taup = 1.0,
nmropt = 0,
ipol = 1,
/
&ewald
indmeth=3, diptol=1.0d-4, skinnb = 2.0,
nbflag =1, dipmass=1.0, diptau = 8.0,
/
and output:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 404.76 PRESS = NaN
Etot = NaN EKtot = 521.2033 EPtot = NaN
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 633.4383
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 161.6262 VIRIAL = NaN VOLUME = 6478.5455
EPOLZ = NaN
Dipole convergence: rms = NaN temperature = 0.00
Density = 0.9974
What might be the problem?
Thank you so much for any help.
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Received on Tue Dec 08 2015 - 13:00:03 PST
