Dear Amber Users,
I wanted to minimize a system. But as
soon as I run the sander, it stops. It is just after the 1st step. And
some messages are also coming.
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -7.2331E+03 1.1552E-04 3.2026E-03 NH1 2806
BOND = 147.2861 ANGLE = 727.4258 DIHED = 2461.9612
VDWAALS = -2220.3012 EEL = -22115.2233 HBOND = 0.0000
1-4 VDW = 857.2598 1-4 EEL = 12908.4987 RESTRAINT = 0.0000
.... RESTARTED DUE TO LINMIN FAILURE ...
.... RESTARTED DUE TO LINMIN FAILURE ...
Frac coord min, max: 2.385924641392738E-002 1.06940190445787
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.
SANDER BOMB in subroutine Routine: map_coords (ew_force.f)
Atom out of bounds. If a restart has been written,
restarting should resolve the error
As here is written, if I have a restart file then the problem can be
resolved by restarting the program,I set ntwr = -1 to get restart file
for every step. I thought I would get the coordinates generated
after this first step and I would restart it. But when run the program
again with ntwr = -1, it is stopping like previous but I did not get
any restart file. So, now how can I proceed?
Sanjib
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Received on Mon Sep 03 2012 - 11:30:03 PDT
