Dear all,
When I use the temper command,which command can I get the acceptance ratio?
The temper command create some replica,so I don't know how the physical quantity export?
Follow is my form of the command.
variable t world 650.0 700.0 750.0 810.0 880.0 970.0 1080.0 1210.0
fix a1 all nvt temp $t $t 0.1
temper 1000000 5000 $t a1 3847 58382
unfix a1
Thank you very much for your time!
With best wishes,
Qiang
You can infer the acceptance ratio by processing the lines
of output. E.g. from the temper doc page:
Running on 16 partitions of processors
Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
0 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
500 1 0 3 2 5 4 6 7 8 9 10 11 12 13 14 15
1000 2 0 4 1 5 3 6 7 8 9 10 11 12 14 13 15
1500 2 1 4 0 5 3 6 7 9 8 10 11 12 14 13 15
2000 2 1 3 0 6 4 5 7 10 8 9 11 12 14 13 15
2500 2 1 3 0 6 4 5 7 11 8 9 10 12 14 13 15
Each pair of lines has N/2 or N/2 - 1 (odd/even swapping)
possible swaps and you can
see the number of swaps that actually occurred. E.g.
0-1 went to 1-0 on step 500.
So I would post-process this, since LAMMPS doesn't count
it for you.
Steve