[gmx-users] Range checking error: only on double precision

Jack Shultz jshultz at hydrogenathome.org
Wed Mar 18 00:05:11 CET 2009


I just wanted to compare results between single and double precision.
I reused the same parameters. Single works. Double caused errors on
mdrun. Any idea why?


Program mdrun, VERSION 4.0.3
Source code file: nsgrid.c, line: 357

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 .. 300 ]



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