[gmx-users] Range checking error

[Yanzi Zhou]

Dear Gromacs-Users,

Can anybody help me?

When I do 1 ns NTP MD simulation using version 3.3.2 on 4 or 6 processes
with double precision gromacs compiled by Intel compiler on x86_64
GNU/Linux, it was crashing at about 100 ps with a message:

-------------------------------------------------------

Program mdrun_mpi_d, VERSION 3.3.2

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 4421. It should have been within [ 0 .. 4212 ]

-------------------------------------------------------


But it can be finished when I use 1 or 2 processes, or use cut-off for
electrostatics instead of PME, or for a NVT system, or with single
precision gromacs. I have noticed the bug #167 on Bugzilla, and modified
routine stat.c, but it did no help, and actually I didn't write to XTC
file. Maybe, there are still bugs for double precision gromacs?


Thanks for any help.