[gmx-users] Fatal error: Failed to lock: md.log. Function not implemented.

maggin maggin.chen at gmail.com
Tue Apr 30 03:30:46 CEST 2013


when I use GROMACS4.5.5 to do peptid simulation. At NVT step, system is not
equilibration, so I extend NVT simulation as follows:

tpbconv -s nvt.tpr  -extend 2000  -o next1.tpr
mpirun -np 4 mdrun_mpi -reprod  -s next1.tpr -cpi nvt.cpt 

after finish this extending, I got files: traj.trr  state_prev.cpt state.cpt
md.log ener.edr confout.gro

Though extending, this system is also not equilibration, so I continue

tpbconv -s next1.tpr -extend 1000  -o next2.tpr
mpirun -np 4 mdrun_mpi  -reprod  -s next2.tpr -cpi state.cpt

but it doesn't work, and get:

Program mdrun_mpi, VERSION 4.5.5
Source code file: checkpoint.c, line: 1757

Fatal error:
Failed to lock: md.log. Function not implemented.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

How could fix it? Thank you very much!


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