[gmx-users] segmentation fault

[Dongsheng Zhang]

Dear GMX users,


I am studying adsorption of polymers on a surface. I want to enforce all
polymers to be adsorbed, so I increase 10 times of the LJ interaction
between polymers and the surface, then I got segmentation fault. Without
increasing, the program ran fine (some polymers are not adsorbed).


I have attached the log file at the end. From the log file, the second
last step shows everything is fine, but the KE suddenly increases a lot
in the last step. My question is why the KE increases so much if there
is no bad contact in the second last step. Could someone shine a light
on it? Thank you very much!



           Step           Time         Lambda
          55715      111.43001        0.00000

   Energies (kJ/mol)
           Bond          Angle       G96Angle Ryckaert-Bell.
LJ-14
    1.02536e+04    3.21677e+03    2.50169e+04    7.22574e+03    2.65433e
+02
     Coulomb-14        LJ (SR)   Coulomb (SR)      Potential    Kinetic
En.
    3.13204e+00   -3.84609e+04    0.00000e+00    7.52075e+03    2.04250e
+04
   Total Energy    Temperature Pressure (bar)
    2.79458e+04    3.26040e+02    7.59950e-02

           Step           Time         Lambda
          55716      111.43201        0.00000

   Energies (kJ/mol)
           Bond          Angle       G96Angle Ryckaert-Bell.
LJ-14
    1.02167e+04    3.21698e+03    2.50005e+04    7.23403e+03    2.64875e
+02
     Coulomb-14        LJ (SR)   Coulomb (SR)      Potential    Kinetic
En.
    3.12067e+00   -3.84684e+04    0.00000e+00    7.46781e+03    1.46039e
+13
   Total Energy    Temperature Pressure (bar)
    1.46039e+13    2.33119e+11    3.81713e+08



All the best!

Dongsheng