[Thu Aug 17 14:21:25 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/428/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 atm Stage 2: This LAMMPS calculation has 3 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/428/pcff+.frc) Current system formula: Na4Cl4 (NaCl) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 1000 Maximum number of force evaluations: 10000 Stage 2.3: Minimize using conjugate gradients and linesearch fast Relaxing the cell anisotropically with a pressure of 1.0 1.0 1.0 0.0 0.0 0.0 bar Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 1000 Maximum number of force evaluations: 10000 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 atm Stage 2: This LAMMPS calculation has 3 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/428/pcff+.frc) Current system formula: Na4Cl4 (NaCl) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 1000 Maximum number of force evaluations: 10000 Note: 2.2_Minimization.out contains warning messages from LAMMPS - examine this file for additional information. The minimization finished after 1 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 1 Initial Fmax: 0.0 kJ/mol/Ang Fmax: 0.0 kJ/mol/Ang Initial Frms: 0.0 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: 28524.4 atm V: 179.5 Ang^3 rho: 2.1631 g/mL Sxx: -28524.4 atm Syy: -28524.4 atm Szz: -28524.4 atm Syz: -0.0 atm Sxz: -0.0 atm Sxy: -0.0 atm Initial Epot: -3064.4 kJ/mol Epot: -3064.4 kJ/mol a: 5.6406 Ang b: 5.6406 Ang c: 5.6406 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 0.0 kJ/mol/Ang sum_fy: -0.0 kJ/mol/Ang sum_fz: 0.0 kJ/mol/Ang Stage 2.3: Minimize using conjugate gradients and linesearch fast Relaxing the cell anisotropically with a pressure of 1.0 1.0 1.0 0.0 0.0 0.0 bar Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 1000 Maximum number of force evaluations: 10000 The minimization finished after 2 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2 Initial Fmax: 312.3 kJ/mol/Ang Fmax: 0.0 kJ/mol/Ang Initial Frms: 191.2 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: 8.9 atm V: 193.8 Ang^3 rho: 2.0032 g/mL Sxx: -8.9 atm Syy: -8.9 atm Szz: -8.9 atm Syz: 0.0 atm Sxz: -0.0 atm Sxy: -0.0 atm Initial Epot: -3064.5 kJ/mol Epot: -3075.8 kJ/mol a: 5.7868 Ang b: 5.7868 Ang c: 5.7868 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 0.0 kJ/mol/Ang sum_fy: -0.0 kJ/mol/Ang sum_fz: 0.0 kJ/mol/Ang LAMMPS stage successfully completed on 4 core(s) on Thu 17 August 2023 at 14:21:34 CST after 3 s (0:00:03) Entire job completed on Thu 17 August 2023 at 14:21:34 CST after 3 s (0:00:03) and running 1 tasks.