Hi everyone,
I’m trying to continue a simulation that has an output as dump files. It’s a sheared triclinic box under constant shear stress.
I make use of read_dump command and reset_timestep 0, so the first new dump file (number 0) should be identical to the old dump file that LAMMPS read (the dump command is identical to the old one).
The problem is that there is a difference between the files that cause everything go wrong. I found that the difference that changes everything is this:
Instead of ylo(new)=ylo(old) I get ylo(new)=ylo(old)+yz
And instead xhi I get xhi+xy+xz.
These two changes actually expand my box all the sudden, so density drops, temperature changes (previously equilibrated at NPT), stresses change, and all of that due to a wrong setting of box dimensions during read_dump execution.
Here are the headings of the two dump files:
ITEM: TIMESTEP
10000
ITEM: NUMBER OF ATOMS
32032
ITEM: BOX BOUNDS xy xz yz pp pp pp
3.25706 103.297 0.880569
-15.5604 77.5153 19.7655
-0.0428689 84.2206 -13.248
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
32032
ITEM: BOX BOUNDS xy xz yz pp pp pp
3.25706 123.943 0.880569
-28.8084 77.5153 19.7655
-0.0428689 84.2206 -13.248
Thanks for your help in advance,
Eyal.