[gmx-developers] H-REMD restart

Luca Bellucci luca.bellucci_s3 at unimore.it
Sun Jan 23 22:57:05 CET 2011

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.


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