I have set up a very vanilla MD run using AMBER 5. The first step goes
fine (the initial computation of the system energy). The program computes
the first time step followed by the RMS Fluctuations are calculated -
which are zero. Then the program states "FATAL ERROR" amd the program
dies.
The output looks like this :
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 54443.36
Etot = -6532.7401 EKtot = 0.0000 EPtot = -6532.7401
BOND = 19.3693 ANGLE = 114.3545 DIHED = 357.6082
1-4 NB = 177.6404 1-4 EEL = -3019.1293 VDWAALS = 13706.6367
EELEC = -17889.2200 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 0.0000 VIRIAL = -75509.5971 VOLUME = 64236.1294
Density = 0.9872
The input deck is
&cntrl
imin=0, irest=0, ntx=1, tempi=0.,
scee=1.2, idiel=1, cut=9.0,
ntt=1, temp0=300.0, tautp=0.2,
ntp=2, taup=0.2,
ntb=2, ntc=2, ntf=2, nsnb=25,
nstlim=25000, ntwx=1000, ntwxm=0,
ntwe=1, ntwx=1, ntpr=1,
&end
Note that the last line was put in for debugging purposes. I'd welcome a
suggestion as to where to look ffor fixing this...
Thanks!
Mark
Received on Wed Sep 27 2000 - 14:37:17 PDT
