job stopped

From: Youyi Peng <pengyo.UMDNJ.EDU>
Date: Thu, 24 Apr 2003 13:52:12 -0400

I ran a 1 ns MD on a vacuum system in a Linux Bash shell. After 220 ps,
the job was stopped and
I found the following error message at the end of output file. I don't
understand what happened.
Please help me.

"Frac coord min, max: -0.000107843448 0.737832413
 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"

   Thank you very very much!

Received on Thu Apr 24 2003 - 18:53:01 PDT
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