[Wed Jul 26 09:17:55 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/370/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/dir0/370/pcff+.frc) Current system formula: Na4Cl4 (NaCl) The nonbond terms are handled with a cutoff at 9.5 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 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 Stage 2.3: 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 #------------------------------------------------------------------------------- # 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/dir0/370/pcff+.frc) Current system formula: Na4Cl4 (NaCl) The nonbond terms are handled with a cutoff at 9.5 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 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 Note: 2.2_Minimization.out contains warning messages from LAMMPS - examine this file for additional information. The minimization finished after 2 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2 Initial Fmax: 312.1 kJ/mol/Ang Fmax: 0.0 kJ/mol/Ang Initial Frms: 191.1 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: 9.9 atm V: 193.8 Ang^3 rho: 2.0031 g/mL Sxx: -9.9 atm Syy: -9.9 atm Szz: -9.9 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: 5.7869 Ang b: 5.7869 Ang c: 5.7869 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 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 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: 11.7 atm V: 193.8 Ang^3 rho: 2.0031 g/mL Sxx: -11.7 atm Syy: -11.7 atm Szz: -11.7 atm Syz: -0.0 atm Sxz: -0.0 atm Sxy: -0.0 atm Initial Epot: -3075.8 kJ/mol Epot: -3075.8 kJ/mol a: 5.7869 Ang b: 5.7869 Ang c: 5.7869 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 Wed 26 July 2023 at 09:18:02 CST after 1 s (0:00:01) Entire job completed on Wed 26 July 2023 at 09:18:02 CST after 1 s (0:00:01) and running 1 tasks.