Hi axel,
Here are my input data for atom coordinates and lammps-script, respectively.
I think I have no problem with setting up atom coordinates because the
simulation is failing after the running of atomic properties.
sorry, but i cannot agree with your assessment.
i see several grave mistakes in the input:
- there is no bond_coeff setting (required for shake to determine the
O-H bond length)
- there is no angle_coeff setting (required for shake to determine the
H-O-H angle)
- these are also needed to in pppm/tip4p and the pair style to
determine the location of the M point, which carries the negative
point charge instead of O (this is what actually causes the segfault)
- the pair coefficients for O and H seem to be swapped
- you cannot run minimization with shake and thus tip4p without using
fix rigid or very stiff bonds and angles
there may be more, but this is what i see right away.
axel.