Hello, all
It seems that I have met some troubles when I
minimize FAD before MD. The input files and error
messages are as follows,respectively:
One input file
# Control section
&cntrl
ntpr = 5,
nscm=1
cut = 10.0,
ntb = 0,
maxcyc = 5000,
imin = 1,
ntr = 0,
ibelly = 0,
&end
&ewald
&end
--------------------------------------
The error message
NSTEP ENERGY RMS GMAX NAME NUMBER
1395 -4.7911E+02 1.7187E+00 1.2483E+01
O2 55
BOND = 10.4893 ANGLE = 81.6121 DIHED =
32.4489
VDWAALS = -8.5166 EEL = -71.6359 HBOND =
0.0000
1-4 VDW = 28.1428 1-4 EEL = -551.6532 RESTRAINT =
0.0000
.... RESTARTED DUE TO LINMIN FAILURE ...
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
1399 -4.6595E+02 1.7199E+00 1.2483E+01
O2 55
BOND = 10.4893 ANGLE = 81.6121 DIHED =
32.4489
VDWAALS = -8.5174 EEL = -58.4694 HBOND =
0.0000
1-4 VDW = 28.1428 1-4 EEL = -551.6532 RESTRAINT =
0.0000
***** REPEATED LINMIN FAILURE *****
The other input file
# Control section
&cntrl
ntpr = 5,
cut = 10.0,
ntb = 0,
maxcyc = 5000,
ncyc = 100,
imin = 1,
ntr = 0,
ibelly = 0,
&end
&ewald
&end
-----------------------------------------
The error message
NSTEP ENERGY RMS GMAX NAME NUMBER
220 -2.2061E+04 4.0847E+05 3.8894E+06
O2 55
BOND = 33.8290 ANGLE = 157.2111 DIHED =
34.1184
VDWAALS = -9.3059 EEL = -18.4329 HBOND =
0.0000
1-4 VDW = 28.6541 1-4 EEL = -22287.4293 RESTRAINT =
0.0000
Frac coord min, max: -1.745293562032484E-002 1.05035201376529 The
system has extended beyond the extent of the virtual box.
Restarting sander will recalculate
a new virtual box with 30 Angstroms
extra on each side, if there is a
restart file for this configuration.
EWALD BOMB in subroutine Routine: map_coords
(ew_force.f)
Atom out of bounds. If a restart has been written,
restarting should resolve the error
What can I do to deal with these problems? Thanks very
much, ahead.
irene
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Received on Mon Apr 11 2005 - 14:53:00 PDT
