[gmx-users] remd- Function not implemented
Mark.Abraham at anu.edu.au
Thu Nov 3 08:17:59 CET 2011
On 3/11/2011 6:15 PM, 杜波 wrote:
> Dear teacher,
> when i do remd , the power is off . Then i use the commd
> mpirun_lam -np $to mdrun_mpi_4.5 -multi $to -replex 100 -nice 0 -cpi
> state.cpt -s pmma.tpr -o md -c after_md -v
> to continue to run the progarm.
> But there is a Fatal error!!
> Program mdrun_mpi_4.5, VERSION 4.5.5
> Source code file: checkpoint.c, line: 1757
> Fatal error:
> Failed to lock: md15.log. Function not implemented.
> For more information and tips for troubleshooting, please check the
> website at http://www.gromacs.org/Documentation/Errors
lam is unsuitable for GROMACS because it does not implement the
functionality required. openmpi is suggested.
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