[gmx-developers] Fatal error: ci = -2147483648 should be in 0 .. 7999 [FILE nsgrid.c, LINE 210]

[Martina Bertsch, PhD]

Dear GROMACS Developers,

When running a CG-EM on a system composed of a protein embedded in a
lipid bilayer, with no constraints and FLEX_SPC (see attached *em.mdp), I 
get the following error message:

Fatal error: ci = -2147483648 should be in 0 .. 7999 [FILE nsgrid.c, LINE 210]

I figured that the ci is -(231) and the range of acceptable values is
from 0 to 7999, for a total of 20*20*20 = 8000 cells in my grid, as shown 
in the log file. I thought there could be calculations associated with the 
grid that resulted in numbers greater than the maximum cardinality of the 
machine word size (232), causing some kind of numerical overflow.

A number of users have reported this problem in various contexts, and the only 
solution that I have found is the fix for the minimize.c program, suggested by 
Dr. Graham Smith (see the May 28, 2002 message to gmx-developers). Dr. Smith actually   said
 he used to get the same error message when running CG-EM.
I implemented the fix and successfully recompiled.

However, when I try running CG-EM with the same data set, I still get the same message:

Fatal error: ci = -2147483648 should be in 0 .. 7999 [FILE nsgrid.c, LINE 210]

How can this be resolved? Should I implement the same fix in the nsgrid.c?

Best regards,

Martina Bertsch, Ph.D.
Northwestern University
Feinberg School of Medicine
Molecular Pharmacology and Biological Chemistry
303 East Chicago Avenue
Chicago, IL 60611






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