[Wed Jul 23 23:35:30 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: Si193C2O388H6 (Si193C2O388H6)
		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.
		Run LAMMPS on GPU.
	
	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: Si193C2O388H6 (Si193C2O388H6)
		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.
		Run LAMMPS on GPU.
	
	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:     301.43 +/- 0.4         K                        0     0.0%
		                 P:      -1254 +/- 96          atm                 100000    20.0%
		                 V:    39548.5 +/- 0           Ang^3                    0     0.0%
		               rho:     0.5353 +/- 0.0078      g/mL                200000    40.0%
		            Etotal:      -4264 +/- 91          eV                  200000    40.0%
		              Epot:      -4286 +/- 91          eV                  200000    40.0%
		              Ekin:     22.404 +/- 0.03        eV                       0     0.0%
		              Evdw:      -3622 +/- 83          eV                  200000    40.0%
		             Ecoul:     -663.8 +/- 8           eV                  200000    40.0%
		               Sxx:       1130 +/- 190         atm                  50000    10.0%
		               Syy:       2246 +/- 89          atm                 100000    20.0%
		               Szz:        290 +/- 130         atm                      0     0.0%
		               Syz:        -90 +/- 110         atm                      0     0.0%
		               Sxz:         80 +/- 110         atm                      0     0.0%
		               Sxy:        157 +/- 59          atm                  50000    10.0%
		              Elan:        463 +/- 22          eV                  350000    70.0%


	LAMMPS stage successfully completed on 1 core(s) on Thu 24 July 2025 at 01:16:22 CST after 6051 s (1:40:51)


Entire job completed on Thu 24 July 2025 at 01:16:22 CST after 6051 s (1:40:51)
and running 1 tasks.