Simulation Progress

This part of the file is written by the DL_POLY_2 root segment DLPOLY. The header line is printed at the top of each page as:

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    step   eng_tot  temp_tot   eng_cfg   eng_vdw   eng_cou   eng_bnd   eng_ang   eng_dih   eng_tet
time(ps)    eng_pv  temp_rot   vir_cfg   vir_vdw   vir_cou   vir_bnd   vir_ang   vir_con   vir_tet
cpu  (s)    volume  temp_shl   eng_shl   vir_shl     alpha      beta   gamma   vir_pmf     press

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The labels refer to :

line 1


step 		 MD step number

eng_tot 		 total internal energy of the system

temp_tot 		 system temperature

eng_cfg 		 configurational energy of the system

eng_vdw 		 configurational energy due to short-rangepotentials

eng_cou 		 configurational energy due to electrostaticpotential 

eng_bnd 		 configurational energy due to chemical bondpotentials

eng_ang 		 configurational energy due to valence angleand three-body potentials

eng_dih 		 configurational energy due to dihedralinversion and four-body potentials

eng_tet 		 configurational energy due to tetheringpotentials

line 2

time(ps) 		 elapsed simulation time (ps) since the beginningof the job

eng_pv 		 enthalpy of system

temp_rot 		 rotational temperature

vir_cfg 		 total configurational contribution to thevirial

vir_vdw 		 short range potential contribution to thevirial

vir_cou 		 electrostatic potential contribution to thevirial

vir_bnd 		 chemical bond contribution to the virial

vir_ang 		 angular and three body potentials contribution tothe virial

vir_con 		 constraint bond contribution to the virial

vir_tet 		 tethering potential contribution to the virial

line 3

cpu (s) 		 elapsed cpu time since the beginning of the job

volume 		 system volume

temp_shl 		 core-shell  temperature

eng_shl 		 configurational energy due to core-shellpotentials

vir_shl 		 core-shell potential contribution to the virial

alpha  		 angle between $b$ and $c$ cell vectors

beta  		 angle between $c$ and $a$ cell vectors

gamma  		 angle between $a$ and $b$ cell vectors

vir_pmf 		 Potential of mean force constraint contributionto the virial

press 		 pressure

Note: The total internal energy of the system (variable tot_energy) includes all contributions to the energy (including system extensions due to thermostats etc.) It is nominally the conserved variable of the system, and is not to be confused with conventional system energy, which is a sum of the kinetic and configuration energies.

The interval for printing out these data is determined by the directive print in the CONTROL file. At each time-step that printout is requested the instantaneous values of the above statistical variables are given in the appropriate columns. Immediately below these three lines of output the rolling averages of the same variables are also given. The maximum number of time-steps used to calculate the rolling averages is determined by the parameter mxstak in the DL/SMALL>_PARAMS.INC file (see section 8.1.1). The working number of time-steps for rolling averages is controlled by the directive stack in file CONTROL (see above). The default value is mxstak.