[gmx-users] L-BFGS energy minimization wrong!

[zzhwise1]

hi everyone !
   i have ask some questions about energy minimization before ,but still,there are problems !this time it show:
-------------------------------------------------------                     
Program mdrun, VERSION 3.3.1                                                
Source code file: nsgrid.c, line: 226                                       
                                                                            
Range checking error:                                                       
Explanation: During neighborsearching, we assign each particle to a grid    
based on its coordinates. If your system contains collisions or parameter   
errors that give particles very high velocities you might end up with some  
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot    
put these on a grid, so this is usually where we detect those errors.       
Make sure your system is properly energy-minimized and that the potential   
energy seems reasonable before trying again.                                
                                                                            
Variable ci has value -2147483648. It should have been within [ 0 .. 250 ]  
Please report this to the mailing list (gmx-users at gromacs.org)              
-------------------------------------------------------                     
                                                                            
and my gro has no problem!my mdp is :
title               = lbfilm, 300K                 
cpp                 =  /bin/cpp                    
define              =                              
constraints         =  none                        
integrator          =  l-bfgs                      
;dt                  =  0.002 ; ps !               
nsteps              =  5000 ; total 60 ns.         
nstlog              =  1                           
nstenergy           =  1                           
emtol               =  10.0                        
emstep              =  0.01                        
;nstcgsteep          =  10                         
niter               =  20                          
nbfgscorr           =  10                          
nstlist             =  1                           
ns_type             =  grid                        
pbc                 =  xyz                         
coulombtype         =  PME                         
rlist               =  1.1                         
rcoulomb            =  1.1                         
vdwtype             = switch                       
rvdw-switch         = 0.9                          
rvdw                = 1.0                          
Dispcorr            = EnerPres                     
                                                   
my system is two parell monolayes  and the distance is 1.5 nm !
could any one give me any advice?
thanks!
 
 
 
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20061028/56e72cc9/attachment.html>