./Job.out output for 497: From job 490, 400_5_1500 500ps 50000*C2H+500*H, 0.1eV, +/-0 EVAC ON_1000

Status: finished

[Fri Jan 24 22:29:44 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: Si56430C27008H13711 (Si56430C27008H13711)
		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 0.1 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 1 ps, for a total of 500 deposits: 
		  Impact energy is 0.1 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 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:

	Stage 2.1: Initialize LAMMPS for a ReaxFF type of forcefield 'ReaxFF_CHONFClSi' (from Forcefields.kit::ReaxFF/CHONFClSi.frc)
		Current system formula: Si56430C27008H13711 (Si56430C27008H13711)
		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 0.1 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 1 ps, for a total of 500 deposits: 
		  Impact energy is 0.1 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 1000 steps 
		Langevin thermostat at $T with 100 applied to subset: thermoset 
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:     500000                 fs           
			T did not converge in 2500000 steps
		                 T:        718 +/- 14          K                  2000000    80.0%

		                 P:      -5490 +/- 250         atm                      0     0.0%
		                 V:    3259130 +/- 0           Ang^3                    0     0.0%
		               rho:      1.027 +/- 0.0034      g/mL               1750000    70.0%
		            Etotal:    -588700 +/- 4700        eV                 1750000    70.0%
		              Epot:    -597900 +/- 4500        eV                 1750000    70.0%
			Ekin did not converge in 2500000 steps
		              Ekin:       9020 +/- 180         eV                 2000000    80.0%

		              Evdw:    -597400 +/- 4400        eV                 1750000    70.0%
		             Ecoul:       -478 +/- 15          eV                       0     0.0%
		               Sxx:       3070 +/- 300         atm                      0     0.0%
		               Syy:       8850 +/- 320         atm                      0     0.0%
		               Szz:       4550 +/- 290         atm                      0     0.0%
		               Syz:        -30 +/- 11          atm                      0     0.0%
		               Sxz:        3.1 +/- 7.1         atm                      0     0.0%
		               Sxy:         19 +/- 6           atm                      0     0.0%
			Elan did not converge in 2500000 steps
		              Elan:     193000 +/- 11000       eV                 2000000    80.0%



	LAMMPS stage successfully completed on 1 core(s) on Tue 28 January 2025 at 20:16:23 CST after 337595 s (93:46:35)


Entire job completed on Tue 28 January 2025 at 20:16:23 CST after 337595 s (93:46:35)
and running 1 tasks.