Dear LAMMPS Users,
I encountered a problem when using thermo command along with minimize command (16 Nov 2007 version).
Part of my input file:
............
thermo_style custom step temp pe pyy
thermo 0
minimize 1.0e-15 1000 10000
variable nstep loop 2
label flag1
displace_atoms upper move 0 0.25 0 units box
displace_atoms lower move 0 -0.25 0 units box
minimize 1.0e-12 1000 10000
Part of the log file:
Step Temp PotEng Pyy
0 0 -351.9879 379058.07
110 0 -407.22677 319111.03
Step Temp PotEng Pyy
110 0 -406.161 -9133.7696
156 0 -407.1235 -9133.7696
Step Temp PotEng Pyy
156 0 -405.91845 -20777.499
202 0 -406.82404 -20777.499
The value of thermo command argument is seted as zero to output thermo message only in the end of each circulation step, but it is obvious that the value of Pyy is wrong. When I change "thermo 0" to "thermo 1", I got the right result:
Step Temp PotEng Pyy
0 0 -351.9879 379058.07
...........
110 0 -407.22677 35.198799
Step Temp PotEng Pyy
110 0 -406.161 -9133.7696
...........
156 0 -407.1235 -12235.351
Step Temp PotEng Pyy
156 0 -405.91845 -20777.499
...........
202 0 -406.82404 -23544.342
I think there is an error. Can you fix it?
Thank you in advance for your time and help.
With best regards,
Zhenhai Xu
School of Materials Science and Engineering
Harbin Institute of Technology
Harbin, Hei Longjiang Province, P.R. China