Dear Lammps users !
I have a quick question.
What contributes to the total energy at the zeroth step. ?
My system is made of two particle different size and lj like interaction potential (used pair_style hybrid … ). A harmonic bond is defined between the two as well.
The part of log.lammps is given below.
Dear Lammps users !
I have a quick question.
What contributes to the total energy at the zeroth step. ?
all styles that you define in your input.
My system is made of two particle different size and lj like interaction potential (used pair_style hybrid … ). A harmonic bond is defined between the two as well.
The part of log.lammps is given below.
Step Temp PotEng KinEng TotEng E_pair E_mol
0 0 4230.0859 0 4230.0859 0 4230.0859
500 1.3341984 2.6527922 1.3341984 3.9869906 0 2.6527922
1000 0.50059552 1.1150923 0.50059552 1.6156878 0 1.1150923
====================================================================I am doubted since the E_mol is high and not consistent with pen and paper calculation.
E_pair=0, since pair potential set to zero this case.
you have to explain how this is not consistent with your pen and pencil computation. it is more likely, that your computation has a mistake somewhere. the harmonic bond style has been in LAMMPS since the very beginning of the C++ version and people would have noticed such a fundamental error. besides that, your energy decomposition is as expected, since the definition of the bond will exclude the pair of particles from the non-bonded calculation (E_pair) with the default settings for exclusions (which can be adapted via the special_bonds command).
Is some interaction i missed to calculate in the case if i use pair_style Hybrid ?
since the pair is excluded, the pair style should not matter. there is not enough information here to say anything more.
Sorry I did not find anything in the forum as well .
all of this should be explained in detail in the manual already.
axel.