Thanks for Axel answering my question.
I try to make lattice after let lammps read the water data file but I reach to an error.
My script shows as below:
units real
dimension 3
atom_style full
boundary p p p
neighbor 3.0 bin
neigh_modify delay 0 every 1 check yes
pair_style hybrid lj/cut/coul/long 9.0
bond_style hybrid harmonic
angle_style hybrid harmonic
kspace_style pppm 0.0001
read_data system.data
lattice diamond 5.431
region box block -5 22 -5 22 -8 -2
create_atoms 1 box
mass 3 28.0855
and in log file, I see the error stop at mass, and it said "ERROR: Numeric index is out of bounds (../force.cpp:753)"
I search for this error meaning but still do not know why.
I have enlarge the boundary in the water data file but it still remain error.
Can anyone tell me what has happened?
Thank you!
Miao-Chun Wang
Thanks for Axel answering my question.
I try to make lattice after let lammps read the water data file but I reach to an error.
My script shows as below:
units real
dimension 3
atom_style full
boundary p p p
neighbor 3.0 bin
neigh_modify delay 0 every 1 check yes
pair_style hybrid lj/cut/coul/long 9.0
bond_style hybrid harmonic
angle_style hybrid harmonic
kspace_style pppm 0.0001
read_data system.data
lattice diamond 5.431
region box block -5 22 -5 22 -8 -2
create_atoms 1 box
mass 3 28.0855
and in log file, I see the error stop at mass, and it said "ERROR: Numeric index is out of bounds (../force.cpp:753)"
I search for this error meaning but still do not know why.
I have enlarge the boundary in the water data file but it still remain error.
Can anyone tell me what has happened?
yes. you've read my response, but didn't follow the advice i gave you. PEBCAC!
axel.