[gmx-users] Simulation crash problem.

[giorgio colombo]

Dear all,

We have problems with runs crashing.
The simulations regard a peptide in water simulated using PME, and long
timesteps with dummy atoms (5fs).

The simulation keeps crashing, giving the following message which I
cannot understand:

        Step           Time         Lambda      Annealing
         123000     9615.00000        0.00000        1.00000

   Rel. Constraint Deviation:  Max    between atoms     RMS
       Before LINCS         0.253064    157    158   0.024592
        After LINCS         0.005233    157    158   0.000468

   Energies (kJ/mol)
       G96Angle    Proper Dih.  Improper Dih.          LJ-14
Coulomb-14
    2.48345e+02    1.28873e+02    4.56770e+01    8.36605e+00
2.17334e+03
        LJ (SR)   Coulomb (SR)   Coulomb (LR)      Potential    Kinetic
En.
    2.10872e+04   -1.33486e+05   -1.85318e+04   -1.28326e+05
2.25149e+04
   Total Energy    Temperature Pressure (bar)
   -1.05811e+05    2.90516e+02    2.97754e+02


Setting nsteps to 123604

Large VCM(group rest): (     0.00000,       0.00001,  -97378.58594),
ekin-cm: 35395415270970208813056.00000
           Step           Time         Lambda      Annealing
         123604     9618.01953        0.00000        1.00000


Does somebody have some advice on how to solve it?
thanks in advance
giorgio