[gmx-users] Gromacs4: minimization hangs

Lillian Chong ltchong42 at gmail.com
Fri Oct 17 18:34:38 CEST 2008

Dear Gromacs Users,

When I run a steepest descent minimization with the parallel version
of mdrun in Gromacs 4, it runs to completion (all 1000 steps), but
does not exit.  See below for the tail end of the log file (notice
there are not timings and the usual Gromacs quote at the end).  The
serial version of the Gromacs 4 mdrun runs this minimization fine and
exits as it should.  I did not have this issue with the Gromacs4rc3
parallel mdrun.  Do you know what might be going wrong?

I've attached the min.mdp and min.tpr files.

Best regards,
Tail end of log file:
          Step           Time         Lambda
          1000     1000.00000        0.00000

  Energies (kJ/mol)
          Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
   2.75995e+01    1.01358e+02    5.12660e+00    1.82811e+02    2.18810e+02
    Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
   8.24670e+02    1.97157e+04   -9.79168e+02   -1.44989e+05   -1.75892e+04
     Potential Pressure (bar)
  -1.42482e+05    1.42736e+04
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