[Wed Jul 23 23:27:01 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1'

Forcefield set to:   ReaxFF_CHONFClSi
  File: Forcefields.kit::ReaxFF/CHONFClSi.frc 	 md5 sum: EEC6072DC40A6886440A054B739F8348

MedeA version 3.8.1

#-------------------------------------------------------------------------------
#                This calculation has 2 stages
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 0.2 fs
	       T = 300 K

Stage 2: This LAMMPS calculation has 3 stages:

	Stage 2.1: Initialize LAMMPS for a ReaxFF type of forcefield 'ReaxFF_CHONFClSi' (from Forcefields.kit::ReaxFF/CHONFClSi.frc)
		Current system formula: Si193C3O388H9 (Si193C3O388H9)
		Use of an ReaxFF forcefield results in the specialized nonbond term handling in LAMMPS:
		Reported "van der Waals" energy (Evdw) includes all nonbond, non-Coulombic energy terms.
	
	Stage 2.2: Set the velocities for 300 K
	
	Stage 2.3: NVE integration for Deposition for 100 ps with a timestep of $tstep
		 Deposit 1 TMOS particle every 4 ps, for a total of 25 deposits: 
		  Impact energy is 0.5 eV 
		  Deposition region is between 50 and 60 Ang along Z 
		Evaporation region is above 90 along Z
		  Evaporate every 1000 steps 
		Langevin thermostat at $T with 100 applied to subset: thermoset 
	


#-------------------------------------------------------------------------------
#                Running the calculation
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 0.2 fs
	       T = 300 K

 This current forcefield (ReaxFF_CHONFClSi) doesn't handle bonded interactions, bonds will be removed from the structure so that deposition stage can operate properly.

Stage 2: This LAMMPS calculation has 3 stages:

	The forcefield charges were set automatically for ReaxFF_CHONFClSi

	Stage 2.1: Initialize LAMMPS for a ReaxFF type of forcefield 'ReaxFF_CHONFClSi' (from Forcefields.kit::ReaxFF/CHONFClSi.frc)
		Current system formula: Si193C3O388H9 (Si193C3O388H9)
		Use of an ReaxFF forcefield results in the specialized nonbond term handling in LAMMPS:
		Reported "van der Waals" energy (Evdw) includes all nonbond, non-Coulombic energy terms.
	
	Stage 2.2: Set the velocities for 300 K
	
	Stage 2.3: NVE integration for Deposition for 100 ps with a timestep of $tstep
		 Deposit 1 TMOS particle every 4 ps, for a total of 25 deposits: 
		  Impact energy is 0.5 eV 
		  Deposition region is between 50 and 60 Ang along Z 
		Evaporation region is above 90 along Z
		  Evaporate every 1000 steps 
		Langevin thermostat at $T with 100 applied to subset: thermoset 
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:     100000                 fs           
		                 T:     301.01 +/- 0.51        K                        0     0.0%
		                 P:      -1090 +/- 130         atm                  50000    10.0%
		                 V:    39548.5 +/- 0           Ang^3                    0     0.0%
			rho did not converge in 500000 steps
		               rho:     0.5878 +/- 0.0068      g/mL                400000    80.0%

			Etotal did not converge in 500000 steps
		            Etotal:      -5017 +/- 89          eV                  400000    80.0%

			Epot did not converge in 500000 steps
		              Epot:      -5039 +/- 89          eV                  400000    80.0%

		              Ekin:     22.372 +/- 0.038       eV                       0     0.0%
			Evdw did not converge in 500000 steps
		              Evdw:      -4323 +/- 82          eV                  400000    80.0%

			Ecoul did not converge in 500000 steps
		             Ecoul:     -716.1 +/- 6.5         eV                  400000    80.0%

		               Sxx:        790 +/- 110         atm                      0     0.0%
		               Syy:       2220 +/- 150         atm                 100000    20.0%
		               Szz:        340 +/- 100         atm                      0     0.0%
		               Syz:        -98 +/- 80          atm                      0     0.0%
		               Sxz:        -19 +/- 93          atm                      0     0.0%
		               Sxy:       -169 +/- 56          atm                      0     0.0%
			Elan did not converge in 500000 steps
		              Elan:        367 +/- 13          eV                  400000    80.0%



	LAMMPS stage successfully completed on 1 core(s) on Thu 24 July 2025 at 04:23:00 CST after 17758 s (4:55:58)


Entire job completed on Thu 24 July 2025 at 04:23:00 CST after 17758 s (4:55:58)
and running 1 tasks.