[Wed Jan 29 20:52:52 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: Si56430C44663H39161 (Si56430C44663H39161)
		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 500 ps with a timestep of $tstep
		 Deposit 1 C2H particle every 0.01 ps, for a total of 50000 deposits: 
		  Impact energy is 10 eV 
		  Angled impact along X from 0 to 0 
		  Angled impact along Y from 0 to 0 
		  Deposition region is between 1300 and 1400 Ang along Z 
		 Deposit 1 H particle every 0.01 ps, for a total of 50000 deposits: 
		  Impact energy is 10 eV 
		  Angled impact along X from 0 to 0 
		  Angled impact along Y from 0 to 0 
		  Deposition region is between 1300 and 1400 Ang along Z 
		Evaporation region is above 1450 along Z
		  Evaporate every 10 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:

	Stage 2.1: Initialize LAMMPS for a ReaxFF type of forcefield 'ReaxFF_CHONFClSi' (from Forcefields.kit::ReaxFF/CHONFClSi.frc)
		Current system formula: Si56430C44663H39161 (Si56430C44663H39161)
		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 500 ps with a timestep of $tstep
		 Deposit 1 C2H particle every 0.01 ps, for a total of 50000 deposits: 
		  Impact energy is 10 eV 
		  Angled impact along X from 0 to 0 
		  Angled impact along Y from 0 to 0 
		  Deposition region is between 1300 and 1400 Ang along Z 
		 Deposit 1 H particle every 0.01 ps, for a total of 50000 deposits: 
		  Impact energy is 10 eV 
		  Angled impact along X from 0 to 0 
		  Angled impact along Y from 0 to 0 
		  Deposition region is between 1300 and 1400 Ang along Z 
		Evaporation region is above 1450 along Z
		  Evaporate every 10 steps 
		Langevin thermostat at $T with 100 applied to subset: thermoset 
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:       9250                 fs           
			T did not converge in 46250 steps
		                 T:       1191 +/- 12          K                    37000    80.0%

		                 P:       1960 +/- 110         atm                  23125    50.0%
		                 V:    3259130 +/- 0           Ang^3                    0     0.0%
			rho did not converge in 46250 steps
		               rho:    1.10942 +/- 0.00038     g/mL                 37000    80.0%

		            Etotal:    -719430 +/- 180         eV                   13875    30.0%
		              Epot:    -740520 +/- 180         eV                   32374    70.0%
			Ekin did not converge in 46250 steps
		              Ekin:      21590 +/- 210         eV                   37000    80.0%

		              Evdw:    -739380 +/- 180         eV                   32374    70.0%
			Ecoul did not converge in 46250 steps
		             Ecoul:    -1150.6 +/- 1.8         eV                   37000    80.0%

		               Sxx:      -2782 +/- 80          atm                  18500    40.0%
		               Syy:        420 +/- 110         atm                  18500    40.0%
		               Szz:      -3450 +/- 180         atm                  23125    50.0%
		               Syz:          8 +/- 23          atm                      0     0.0%
		               Sxz:         -4 +/- 23          atm                      0     0.0%
		               Sxy:         82 +/- 25          atm                      0     0.0%
			Elan did not converge in 46250 steps
		              Elan:       4690 +/- 240         eV                   37000    80.0%



	LAMMPS stage successfully completed on 1 core(s) on Wed 29 January 2025 at 23:36:41 CST after 9822 s (2:43:42)


Entire job completed on Wed 29 January 2025 at 23:36:41 CST after 9822 s (2:43:42)
and running 1 tasks.