After running sander for minimization, my job exited immediately and the
results I got were as follows:
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
eedmeth=4: Setting switch to one everywhere
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 8193242
| TOTAL SIZE OF NONBOND LIST = 8193242
NSTEP ENERGY RMS GMAX NAME
NUMBER
1 7.3833E+12 4.2282E+12 1.9514E+14 CB 2916
BOND = 1806.5939 ANGLE = 968.3254 DIHED =
2152.0142
VDWAALS = ************* EEL = -4905.2935 HBOND =
0.0000
1-4 VDW = 2963.4476 1-4 EEL = 3316.8798 RESTRAINT =
0.0000
Frac coord min, max: -193613.234 193634.462
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
************************************************************
My input file "min_vac.in" is as follows:
********************************
Vac minimize structure
&cntrl
imin=1, maxcyc=1000,
cut=100.0, dielc=4, igb=0,
********************************
I'm pretty new to Amber7 and sander. Can anyone point me in the right
direction as to why my sander job isn't running properly?
My executable command was:
sander -O -i min_vac.in -c cpx.crd -p cpx.top -o min.out -r cpx.rt
Thanks in advance,
Anne
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Received on Fri Aug 29 2003 - 21:53:01 PDT
