AMBER Archive (2002)

Subject: Question about error message about "lastist" and "virtual box"

From: Masaki Tomimoto (masaki_at_stromix.com)
Date: Fri Jul 12 2002 - 10:19:12 CDT

Hi All,

   Even if two systems were quite similar, one got the following error messages in MD simulation, but another did not.

(1)
 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.

   Honestly, I have no idea what caused this error. So I do not know where I should fixed in the system. NTB was set to 0 (non periodic condition) in &cntrl namelist. The error messages seems to come from "ew_force.f" which relates with EWALD method. Is this O.K.?

(2)
 Exceeding lastist in get_istack
   lastist = 3500000
   top_stk= 2134860
   isize = 2052750
   request= 4187610
  Increase lastist in the &cntrl namelist

  I already enlarge lastist parameter from 2000000 to 3500000, because I got the similar error message in the previous run. At that time, a value in request was less than 3500000.

  I am very looking forward to getting many helps

Thanks,

Masaki Tomimoto Ph.D.
Senior Scientist, Computational Chemistry
Structural GenomiX, Inc.