AMBER Archive (2005)

Subject: AMBER: SANDER BOMB: volume of ucell too big

From: Stern, Julie (jvstern_at_bnl.gov)
Date: Wed May 11 2005 - 11:07:38 CDT

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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