Hello Amberians,
I tried constant pressure for the first time after a successful
constant volume equilibration. I received the following error preceded
by the last time step that ran. What does this mean? What should I do?
Thanks.
--Julie
SANDER BOMB in subroutine nonbond_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander
NSTEP = 1900 TIME(PS) = 151.900 TEMP(K) = 290.49 PRESS =
3222.9
Etot = 11540.7128 EKtot = 2769.9977 EPtot =
8770.7151
BOND = 1696.6339 ANGLE = 1728.6675 DIHED =
704.2221
1-4 NB = 4338.3281 1-4 EEL = 10448.3142 VDWAALS =
-1609.1275
EELEC = -8682.4620 EHBOND = 0.0000 RESTRAINT =
146.1388
EAMBER (non-restraint) = 8624.5763
EKCMT = 93.1340 VIRIAL = -6289.4924 VOLUME =
91723.3049
Density =
0.6164
Ewald error estimate: 0.2590E-03
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Received on Wed May 11 2005 - 17:53:00 PDT
