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parallel_control 2.43 KiB 
simulation_name	        water.6.112    ! output files will carry this name + their specific ext.
ensemble_type	 	1	! 0: NVE  1: Berendsen NVT  2: Nose-Hoover NVT(under testing)  3: semi-isotropic NPT  4: isotropic NPT  5: anisotropic NPT (under development)
nsteps			100    ! number of simulation steps
dt			0.10 	! time step in fs
proc_by_dim             1 1 2   ! distribution of processors by dimensions
geo_format 		1 	! 0: custom  1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart

tabulate_long_range	0	! number of sampling points for cubic spline interpolation, 0 no interpolation
energy_update_freq 	1
remove_CoM_vel	        500	! remove the transrot vel of CoM every 'this many' steps
reposition_atoms	1	! 1:center of mass to center of box

reneighbor              1
vlist_buffer            0
nbrhood_cutoff		4.5 	! bond cutoff in A
hbond_cutoff		7.5	! hbond cutoff in A
thb_cutoff		0.001	! cutoff value for three body interactions

qeq_freq                1       ! frequency to update charges with QEq
q_err			1e-6	! norm of the relative residual in QEq solve

temp_init	        0.01	! initial temperature of the system
temp_final 	        300.0	! final temperature of the system
t_mass		        500.0   ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
t_rate                  5.0                  ! in K
t_freq                  1.0                     ! in ps
t_mode			2	! 2: constant slope

pressure 		0.000101325 0.000101325 0.000101325	! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
p_mass		        10000.00     10000.00     10000.00  	! in fs, pressure inertia parameter

write_freq		500	! write trajectory after so many steps
traj_method		1	! 0: simple parallel I/O, 1: MPI I/O
traj_title		micelle	! (no white spaces)
atom_info		1	! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces		0	! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities		1	! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info		1	! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info		1	! 0: do not print angles, 1: print angles in the trajectory file 

restart_format          1    ! 0: restarts in ASCII  1: restarts in binary
restart_freq		10000    ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps

bond_graph_cutoff	0.3  ! bond strength cutoff for bond graphs