./Job.out output for 501: From job 496,489, 400_5_1500 500ps 50000*C2H+500*H, 1eV, +/-0 EVAC ON_1000
Status: finished[Thu Jan 30 17:58:22 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: Si56430C40864H19653 (Si56430C40864H19653) 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 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 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: Si56430C40864H19653 (Si56430C40864H19653) 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 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 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: 916 +/- 13 K 2000000 80.0% P: -2610 +/- 530 atm 0 0.0% V: 3259130 +/- 0 Ang^3 0 0.0% rho did not converge in 2500000 steps rho: 1.09914 +/- 0.00043 g/mL 2000000 80.0% Etotal did not converge in 2500000 steps Etotal: -670580 +/- 810 eV 2000000 80.0% Epot did not converge in 2500000 steps Epot: -684430 +/- 640 eV 2000000 80.0% Ekin did not converge in 2500000 steps Ekin: 13840 +/- 190 eV 2000000 80.0% Evdw did not converge in 2500000 steps Evdw: -683780 +/- 640 eV 2000000 80.0% Ecoul: -641.3 +/- 2.2 eV 1500000 60.0% Sxx: 890 +/- 640 atm 0 0.0% Syy did not converge in 2500000 steps Syy: 6543 +/- 37 atm 2000000 80.0% Szz: 1030 +/- 400 atm 0 0.0% Syz: -17.3 +/- 8.1 atm 0 0.0% Sxz: 31.2 +/- 7.8 atm 0 0.0% Sxy: 11.5 +/- 8.2 atm 0 0.0% Elan did not converge in 2500000 steps Elan: 263000 +/- 14000 eV 2000000 80.0% LAMMPS stage successfully completed on 1 core(s) on Tue 04 February 2025 at 12:44:20 CST after 413153 s (114:45:53) Entire job completed on Tue 04 February 2025 at 12:44:20 CST after 413153 s (114:45:53) and running 1 tasks.