[gmx-users] Range checking error

[namita at ncbs.res.in]

Dear members

I happened to get an error which is as follows :


Error on node 17, will try to stop all the nodes
Halting parallel program mdrun_mpi on CPU 17 out of 32

gcq#106: "Step Aside, Butch" (Pulp Fiction)

node26:19.MPID_CH_Abort: node26:19.Aborting program!
node26:17.MPID_CH_Abort: node26:17.Aborting program!
node26:16.MPID_CH_Abort: node26:16.Aborting program!
node26:18.MPID_Abort: node26:18.MPI Abort by user Aborting program !
node26:18.MPID_CH_Abort: node26:18.Aborting program!
-------------------------------------------------------
Program mdrun_mpi, VERSION 3.3.1
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 -2147483648. It should have been within [ 0 .. 658503 ]
Please report this to the mailing list (gmx-users at gromacs.org)
-------------------------------------------------------

"Step Aside, Butch" (Pulp Fiction)

Error on node 16, will try to stop all the nodes
Halting parallel program mdrun_mpi on CPU 16 out of 32

gcq#106: "Step Aside, Butch" (Pulp Fiction)

I think it is a problem with energy minimisation and neutralising the
system. However I tried many ways to solve the issue, it still seems to
give me the same error. Could anyone suggest what could be the possible
cause of this error.

Thanks in advance
Sincerely
Namitha