[gmx-developers] H-REMD restart
Mark.Abraham at anu.edu.au
Sun Jan 23 23:27:02 CET 2011
On 24/01/2011 8:57 AM, Luca Bellucci wrote:
> Dear all,
> I known that in repl_ex.c is implemented the
> H-REMD. It seems to work, however
> H-REMD is not documented, thus I am testing it.
> I performed a test in a BlueGene cluster:
> mpirun -mode VN -np 4096 mdrun_mpi_bg -s md.tpr -np 16 -multi 128 -replex
> it works fine.
> I restarted with this command:
> mpirun -mode VN -np 4096 mdrun_mpi_bg -s md.tpr -cpi state.cpt -append -np
> 16 -multi 128 -replex 2000
> I followed the GROMACS "Doing Restarts" section, however it does not work as
> expected; the trajecory and energy files are reinitialized and I lost most of
> the MD informations.
> Only log files were updated as expected.
Is this with the latest GROMACS version? If not, please try that.
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