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<pre>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 -(2<sup class="moz-txt-sup">31</sup>) 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 <br>grid that resulted in numbers greater than the maximum cardinality of the <br>machine word size (2<sup class="moz-txt-sup">32</sup>), causing some kind of numerical overflow.<br><br>A number of users have reported this problem in various contexts, and the only <br>solution that I have found is the fix for the minimize.c program, suggested by <br>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.<br>I implemented the fix and successfully recompiled.<br><br>However, when I try running CG-EM with the same data set, I still get the same message:<br><br>Fatal error: ci = -2147483648 should be in 0 .. 7999 [FILE nsgrid.c, LINE 210]<br><br>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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