Dear users,
I am observing different values in the fix msd dump files depending on the number of runs (repeating in a loop) for a constant total number of runs.
The time the fix is issued is exactly the same for all examples, however the dump values differ up to 20 %.
Simplified script:
Loop 6/9/18 times
{
Fix msd
Run 600/400/200
}
If I compare the msd files issued at the same time, the values are different, but why?
I use the latest version of lammps.
here is the complete, essential part of my input script:
a=runs
variable c equal 9
variable a loop $c
label loopa
group CH4_diff_$a region diff
b=counts_diff
variable b equal count(CH4_diff_$a)
if $b > 0 then “include fix.txt”
run 400
if $a == $c then “jump in.txt end”
next a
jump in.txt loopa
label end
This is the fix file
fix 5_$a CH4_diff_$a msd 100 diff_$a.txt com no
thanks for your help,
Thomas