Hi,
many things can go potentially wrong here. Try to understand better why
your system might blow up, e.g. visualize the trajectory, check which
atoms behave eratically, check if you can run the unperturbed systems at
l=0 and 1...
> vlimit exceeded for step 11; vmax = 488.1186
> vlimit exceeded for step 12; vmax = 348.7365
> vlimit exceeded for step 13; vmax = 476.1181
> vlimit exceeded for step 14; vmax = 1107.8662
> vlimit exceeded for step 15; vmax = 1210.8087
> vlimit exceeded for step 16; vmax = 1076.5600
> vlimit exceeded for step 17; vmax = 486.9208
> vlimit exceeded for step 18; vmax = 183.4240
> vlimit exceeded for step 19; vmax = 318.7466
> SANDER BOMB in subroutine nonbond_list
> volume of ucell too big, too many subcells
> list grid memory needs to be reallocated, restart sander
> ################################################################
Sounds like your system 'exploded'. Visualize which atom started the
disturbance.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Mon Aug 16 2010 - 12:30:04 PDT
