Elements

N -- integer

Number of atoms

nSteps -- integer

Number of integration steps

Nrigid -- integer

Number of rigid bodies

Nconstraints -- integer

Number of constraints

Ndof -- integer

Number of degrees of freedom

t -- real(dp)

Time

avg_temp -- real(dp)

Time-averaged temperature

cur_temp -- real(dp)

Current temperature

avg_time -- real(dp)

Averaging time, in fs

dW -- real(dp)

Increment of work done this time step

work -- real(dp)

Total work done

Epot -- real(dp)

Total potential energy

ext_energy -- real(dp)

Extended energy

thermostat_dW -- real(dp)

Increment of work done by thermostat

thermostat_work -- real(dp)

Total work done by thermostat

initialised -- logical

random_seed -- integer

RNG seed, used by ds_save_state and ds_restore_state only.

group_lookup -- integer, allocatable, dimension(:)

Stores which group atom $i$ is in

atoms -- type(Atoms)

constraint -- type(Constraint), allocatable, dimension(:)

rigidbody -- type(RigidBody), allocatable, dimension(:)

group -- type(Group), allocatable, dimension(:)

thermostat -- type(thermostat), allocatable, dimension(:)

assignment(=) interface