[gmx-users] crash with LINCS WARNING

[LeeHwan-kyu]

Dear GMX-uers,

I'm simulating alpha-hemolysin channel in DMPC bilayer and water (using MARTINI protein FF), and my system keeps crashing with error below (even with very low timestep).  Energy minimization had enough negative value, and the initial configuration looks fine.  Could you tell me how to fix this problem?  Pressure and temperature coupling part in the .mdp file is also shown in below.   Thank you for your time and help.
----------------------------------------------
There are 31270 atoms in your xtc output selection
   Rel. Constraint Deviation:  Max    between atoms     RMS
       Before LINCS         0.020383  10588  10589   0.006135
        After LINCS         0.000020  12597  12598   0.000006

   Energies (kJ/mol)
           Bond       G96Angle    Proper Dih.  Improper Dih.        LJ (SR)
    1.36433e+04    7.49735e+03    9.81902e+02    2.79080e+02   -8.04502e+05
   Coulomb (SR)      Potential    Kinetic En.   Total Energy    Temperature
   -3.54612e+03   -7.85646e+05    3.20196e+03   -7.82444e+05    8.32579e+00
 Pressure (bar)
   -2.81263e+02

Grid: 20 x 20 x 36 cells
Grid: 20 x 20 x 37 cells

Step 1596, time 31.92 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 0.059705 (between atoms 11419 and 11420) rms 0.002499
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
  11419  11420   47.3    0.2700   0.2861      0.2700
  11420  11421   51.8    0.2700   0.2630      0.2700
-------------------------------------------
------------------------------------------
tcoupl                   = berendsen
; Groups to couple separately =
tc-grps                  = Protein DPP  W     ION
; Time constant (ps) and reference temperature (K) =
tau_t                    = 1.0     1.0  1.0   1.0
ref_t                    = 298     298  298   298
; Pressure coupling      =
Pcoupl                   = berendsen
Pcoupltype               = semiisotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar) =
tau_p                    = 5.0  5.0
compressibility   = 4.5e-5  4.5e-5
ref_p                    = 1.0  1.0
-----------------------------------------

best,
Hwankyu.
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