Syntax:
fix ID group-ID nve/sphere
update value = dipole
dipole = update orientation of dipole moment during integration
Examples:
fix 1 all nve/sphere fix 1 all nve/sphere update dipole
Description:
Perform constant NVE integration to update position, velocity, and angular velocity for finite-size spherical particles in the group each timestep. V is volume; E is energy. This creates a system trajectory consistent with the microcanonical ensemble.
This fix differs from the fix nve command, which assumes point particles and only updates their position and velocity.
If the update keyword is used with the dipole value, then the orientation of the dipole moment of each particle is also updated during the time integration. This option should be used for models where a dipole moment is assigned to particles via use of the atom_style dipole command.
Styles with a cuda, gpu, intel, kk, omp, or opt suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed in Section_accelerate of the manual. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the Making LAMMPS section for more info.
You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the -suffix command-line switch when you invoke LAMMPS, or you can use the suffix command in your input script.
See Section_accelerate of the manual for more instructions on how to use the accelerated styles effectively.
Restart, fix_modify, output, run start/stop, minimize info:
No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various output commands. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.
Restrictions:
This fix requires that atoms store torque and angular velocity (omega) and a radius as defined by the atom_style sphere command. If the dipole keyword is used, then they must also store a dipole moment as defined by the atom_style dipole command.
All particles in the group must be finite-size spheres. They cannot be point particles.
Related commands:
Default: none