[gmx-users] Simulation crash problem.

giorgio colombo colombo at ico.mi.cnr.it
Thu Jul 11 09:36:05 CEST 2002

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
    2.48345e+02    1.28873e+02    4.56770e+01    8.36605e+00
        LJ (SR)   Coulomb (SR)   Coulomb (LR)      Potential    Kinetic
    2.10872e+04   -1.33486e+05   -1.85318e+04   -1.28326e+05
   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

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