Hi,
In performing a molecular dynamic, an error appeared in the production
phase. I had already done the heating and equilibration, and when I started
the dynamics, the following message appeared:
NSTEP = 42000 TIME(PS) = 152.000 TEMP(K) = 298.55 PRESS = 0.0
Etot = -85755.4198 EKtot = 24869.6218 EPtot = -110625.0416
BOND = 29079.6707 ANGLE = 3824.3590 DIHED = 3089.8948
1-4 NB = 1582.6777 1-4 EEL = 5825.1186 VDWAALS = 59165.1805
EELEC = -213191.9429 EHBOND = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
vlimit exceeded for step 42931; vmax = 37.657011
vlimit exceeded for step 42932; vmax = 57.1317451
vlimit exceeded for step 42933; vmax = 21.2684893
vlimit exceeded for step 42934; vmax = 144.750365
vlimit exceeded for step 42935; vmax = 22.9808825
vlimit exceeded for step 42936; vmax = 26.6725465
vlimit exceeded for step 42955; vmax = 22.2635511
vlimit exceeded for step 42967; vmax = 20.5759413
vlimit exceeded for step 42977; vmax = 20.5195492
vlimit exceeded for step 42988; vmax = 21.3032238
KE Trans = 0.1209 KE Rot = 0.0082 C.O.M. Vel = 0.001169
Translational and rotational motion removed
KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000
vlimit exceeded for step 43006; vmax = 20.4031066
vlimit exceeded for step 43007; vmax = 20.4345712
vlimit exceeded for step 43008; vmax = 2024.19554
vlimit exceeded for step 43009; vmax = 23.2434449
The last lines of the output are :
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
If someone knows what is happening, please let me know
Thanks
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Received on Mon Feb 14 2005 - 12:53:00 PST
