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,
Lillian
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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
min.mdp
Description: Binary data
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