[gmx-users] Error in Energy Minimization

[Sunny]

Hi,

I have the following error when running energy minimization 
(integrator=steep):

(similar message occurs serveral times in previous steps as for Step 57)
... ... ... ...
Step 57, time 0.114 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 110.960770 (between atoms 1576 and 1578) rms 1.979457
bonds that rotated more than 30 degrees:
atom 1 atom 2  angle  previous, current, constraint length
   1570   1572   34.5    0.1461   0.0907      0.1470
   1571   1572   42.1    0.1396   0.0753      0.1470
   1573   1574   69.9    0.0647   1.4014      0.1530
   1574   1575  131.1    1.6322   4.1748      0.1430
   1575   1576  174.5    1.6463  17.0315      0.1610
   1576   1577  176.0    1.8019  16.5694      0.1480
   1576   1578  176.1    1.7902  16.5702      0.1480
   1576   1579  175.4    2.3035  17.5056      0.1610
   1579   1580  156.6    2.7280   5.5397      0.1430
   1580   1581  172.8    0.9601   1.8503      0.1530
   1581   1582   40.2    0.0690   0.3042      0.1435
   1581   1600   82.5    0.1137   0.2378      0.1530

Back Off! I just backed up step56.pdb to ./#step56.pdb.3#

Back Off! I just backed up step57.pdb to ./#step57.pdb.1#
Wrote pdb files with previous and current coordinates
Step=   57, Dmax= 4.3e-03 nm, Epot= -1.79963e+23 Fmax=         inf, atom= 2
-------------------------------------------------------
Program mdrun, 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 .. 5700 ]
Please report this to the mailing list (gmx-users at gromacs.org)
-------------------------------------------------------

I'd like to know if there is any method to let this EM run.

Thanks,

George

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