Hi All,
I have been experiencing a very strange thing since yesterday, and still can’t figure out why until so far and thus posted again to ask for you all’s suggestions.
It’s a simple LJ testing system. What I found bizarre is that the temperature after streaming velocity has been deducted (thermal velocity only) is even higher than the temperature from both streaming velocity as well as thermal velocity.
I had my colleague tested with another version of Lammps, and it gives the same output. The input script is so simple that it’s hard to go wrong anywhere. I turned off the shear, and found compute temp/deform and compute temp gives me the same value, which is correct. So the error took place when streaming velocity is deducted.
I posted it here in case anyone would take a look:
units lj
atom_style atomic
neighbor 0.6 bin
neigh_modify delay 0 every 10 check no
read_data coord.n4000_long
fix 1 all nve
pair_style lj/cut 3.0
pair_coeff * * 1.0 1.0 3.0
compute myTemp all temp
compute stream all temp/deform
fix shear all deform 1 xy erate 0.05 remap v
thermo 500
thermo_style custom step temp c_stream c_myTemp
timestep 0.0001
run 10000
I attached the coord file here in case anyone is interested in running this simple system.
I appreciate in advance for any suggestions in getting me out of this confusion.
Sincerely,
Ling
coord.n4000_long (128 KB)