[gmx-users] REMD: when it exchange the replica, it will be bombed!!

杜波 2008dubo at gmail.com
Sat Nov 19 03:49:53 CET 2011

dear teachear,
i do remd in NPT,
when it exchange the replica, it will be bombed!!

step 4000000, will finish Wed Nov 23 23:21:34 2011
Warning: 1-4 interaction between 1384 and 1396 at distance 140.157 which is
larger than the 1-4 table size 20.895 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your mdp file
or with user tables increase the table size

Program mdrun_mpi_4.5.5, VERSION 4.5.5
Source code file: nsgrid.c, line: 549

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 175. It should have been within [ 0 .. 168 ]

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Bo Du
Department of Polymer Science and Engineering,
School of Chemical Engineering and technology,
Tianjin University, Weijin Road 92, Nankai District 300072,
Tianjin City P. R. China
Tel/Fax: +86-22-27404303
E-mail: 2008dubo at gmail.com
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