Dear Alex,
Thanks for your comment for dumping force. Now I can dump the force at
the loading load. However, I still have some question.1, My load-apply script is “fix force_perturbation top_move addforce
1.0e-2 0.0 0.0” and I dump the force with “dump 12 reference_atom
custom 10000 force.profile id type x y z fx fy fz”, while the group
“reference_atom” belongs to the loading ends.I thought the force of the loading end is “initial_force+added
force”in a monotonically increasing way, however, what I get is :
ITEM: ATOMS id type x y z fx fy fz
8128 4 0.0424852 -3.52942 994.13 1.28804e-06 -1.35405e-05 -2.74845e-06
8128 4 0.133327 -3.52943 994.112 -1.02606e-06 3.67737e-06 1.96165e-07
8128 4 0.223193 -3.52943 994.094 -1.34367e-06 9.03962e-06 1.71405e-06
8128 4 0.312582 -3.52943 994.075 8.41697e-08 -6.10174e-06 -7.24607e-07It can be seen that, for the reference_atom (id=8128), the dumped
force (fx) is in a random way, not of monotonically increasing
tendency. Any comments?
have you ever heard of a thing called "noise"?
2, I can display “temp” in a long format by “compute new all temp
thermo_modify temp new format 3 %15.8g”, is it possible to dump etotal
or pe in this long format?
yes, please look it up in the documentation.
axel.