[lammps-users] restart a REMD

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1

Hi,

I ran a replica exchange MD simulation. In the input script I
use the "restart" command to write restart files. E.g. I have
3 temperatures defined
    variable t world 300 320 340
then I used
    restart 1000 restart.T$t.*
to write restart files every 1000 steps.
Because each replica ran on a partition, I got 3 series of
restart files:
    restart.T300.1000, restart.T300.2000, ....
    restart.T320.1000, restart.T320.2000, ....
    restart.T340.1000, restart.T340.2000, ....

Now my question is how I should use these restart files
to continue the REMD simulation?

According to the document, the restarting of REMD is
controlled by the "temper" command. There I can use
the optional argument to specify a list of temperature indices.
But these indices are just numbers, how can I relate them to
the file names?

Could anyone explain this for me? (better with input script example)

Ting

2

Something like:

variable i uloop 5
variable t world 300 400 500 600 700
variable w proc 2 4 0 1 3
read_restart file.10000.$i
temper 10000 100 $t tempfix 0 12345 $w

Steve