./Job.out output for 500: From job 492, 488,479, 400_5_1500 500ps 500*C2H+500*H, 0.1eV, +/-0 EVAC ON_10
Status: finished[Wed Jan 29 20:57:32 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 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 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 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 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 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 10 steps Langevin thermostat at $T with 100 applied to subset: thermoset Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 500000 fs T: 346.07 +/- 0.47 K 1250000 50.0% P: -1204 +/- 35 atm 500000 20.0% V: 3259130 +/- 0 Ang^3 0 0.0% rho: 1.078456 +/- 5.7e-05 g/mL 1750000 70.0% Etotal: -713950 +/- 54 eV 1750000 70.0% Epot: -720217 +/- 57 eV 1750000 70.0% Ekin: 6273.8 +/- 8.6 eV 1250000 50.0% Evdw: -719169 +/- 57 eV 1750000 70.0% Ecoul: -1047.98 +/- 0.38 eV 750000 30.0% Sxx: -81 +/- 41 atm 500000 20.0% Syy: 3453 +/- 36 atm 500000 20.0% Szz: 270 +/- 31 atm 1000000 40.0% Syz: 14.7 +/- 4.9 atm 0 0.0% Sxz: 13 +/- 11 atm 0 0.0% Sxy: 73.2 +/- 3.8 atm 0 0.0% Elan did not converge in 2500000 steps Elan: 79600 +/- 3700 eV 2000000 80.0% LAMMPS stage successfully completed on 1 core(s) on Tue 04 February 2025 at 18:08:03 CST after 508225 s (141:10:25) Entire job completed on Tue 04 February 2025 at 18:08:03 CST after 508225 s (141:10:25) and running 1 tasks.