[gmx-developers] May be bug in 64-bit !

Utkal Ranjan Pradhan urpradhan at gmail.com
Fri Jun 1 08:39:36 CEST 2007

>For reference, the errors actually never occur is nsgrid.c. However,  

>when your coordinates become invalid (usually NaN) for some reason  

>like horribly bad structure, compiler bug, file IO error, etc., the  

>first place we notice is when we try to put them on the grid to do  





Thank you all for your valuable inputs, I could manage to fix the rename
issue of "temp.top" to "cpeptide.top".


Can anyone guide me in finding the clue for the invalid "ci" range value
issue. Probably I am missing out on some important step. I would require
your help in getting this issue resolved. 


An Observation: While testing with the "demo" script, If I'll pass "10" as
runtime parameter (Force Field) to pdb2gmx (it asks for input), at least the
FIRST PASS of "mdrun" do not show the range check error. But it raises the
same range boundary check error in the 2nd pass of "mdrun"


>>This error comes up all the time on all OS when people haven't followed a
sufficiently gentle minimization and equilibration regime<<

Sorry to say but I am unaware of terms in molecular dynamics so any guidance
would be appreciated.


Please let me know your comments/suggestions.



Platform            > Native Windows 64-bit /AMD Opteron

Gromacs           > 3.3.1

Build Env           > VS 2005

OS                    > Windows 2003 Server RC2 (SP1)




Thank You;

URPradhan At Gmail Dot Com

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