Dear Lammps Users
I wanted to calculate the coloumbic forces for system I simulated using Lammps.I did the simulation with the pair style lj/cut/coul/long and now want to rerun the simulation.I have some conceptual and implementation doubts,
The rerun command reads the snapshot from the dump file and calculates the forces and energy at the snapshot.
Now I am not sure how does this happens with just coordinates/velocities for a single frame gives the forces/energy as the two
are calculated using the classical equation of motion.
Regarding the implementation, the manual says fix style like fix npt/nve are not allowed ,does that also includes the fix shake.
Further with the syntax defining the rerun defines the time step at which the snapshot from the dump file is read.Then I hope the
commands like timestep and run are redundant.
Finally the rerun script of mine which seems to showing error is
boundary p p p
kspace_style ewald 1.0e-4
kspace_modify order 3
pair_style coul/long 15.0
pair_modify mix arithmetic
group oxy type 1
group hyd type 2
group wtr type 1 2
neighbor 3.0 bin
neigh_modify delay 0 every 1 one 6000
fix 1 wtr shake 0.0001 20 0 a 1 b 1 t 1 2
thermo_style custom step pe ke etotal temp press vol
restart 20000 z.restart
rerun z1.output.dump dump x y z
The error reads “WARNING: Inconsistent image flags (…/domain.cpp:645)”
If i simultaneously want to read two dump files then the rerun command
rerun z1.output.dump,z2.output.dump dump x y z fx fy fz also ends with
an error “Illegal read_dump command (…/read_dump.cpp:693)”
School Of Chemistry
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