[lammps-users] warning: shake determinant < 0.0

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1

I used ‘fix shake’ to fix C-H bond length, and get such warning message.

I don’t know why such a message appeared, and how to handle this problem.

If you have any ideas, give me some insights.

Ewald initialization …

G vector = 0.273155

vectors: actual 1d max = 6283 56 721448

Setting up run …

SHAKE stats (type/ave/delta) on step 0

1 1.08969 0.0145409

2 1.1038 0.0111755

WARNING: Shake determinant < 0.0

Memory usage per processor = 96.2805 Mbytes

Step Temp KinEng PotEng TotEng Press Enthalpy Volume

0 0 0 19406393 19406393 nan nan 54623.391

100 nan nan nan nan nan nan 54623.391

200 nan nan nan nan nan nan 54623.391

300 nan nan nan nan nan nan 54623.391

400 nan nan nan nan nan nan 54623.391

2

You rmodel is giving a garbage answer on step 0, so it
is ill-defined. Figure out why and then SHAKE will probably be OK.

Steve