[Thu Oct 05 14:43:50 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/620/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 bar 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/dir500/620/pcff+.frc) Current system formula: K4Cl4 (KCl) 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 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: 3000 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: 3000 Maximum number of force evaluations: 10000 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar 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/dir500/620/pcff+.frc) Current system formula: K4Cl4 (KCl) 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 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: 3000 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: 87.5 kJ/mol/Ang Fmax: 0.0 kJ/mol/Ang Initial Frms: 53.6 kJ/mol/Ang Frms: 0.6 kJ/mol/Ang P: -65.0 atm V: 255.5 Ang^3 rho: 1.9385 g/mL Sxx: 65.0 atm Syy: 65.0 atm Szz: 65.0 atm Syz: -0.0 atm Sxz: -0.0 atm Sxy: -0.0 atm Initial Epot: -2834.9 kJ/mol Epot: -2836.1 kJ/mol a: 6.3451 Ang b: 6.3451 Ang c: 6.3451 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: 3000 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: -64.9 atm V: 255.5 Ang^3 rho: 1.9385 g/mL Sxx: 64.9 atm Syy: 64.9 atm Szz: 64.9 atm Syz: 0.0 atm Sxz: 0.0 atm Sxy: 0.0 atm Initial Epot: -2836.1 kJ/mol Epot: -2836.1 kJ/mol a: 6.3451 Ang b: 6.3451 Ang c: 6.3451 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 1 core(s) on Thu 05 October 2023 at 14:43:58 CST after 3 s (0:00:03) Entire job completed on Thu 05 October 2023 at 14:43:58 CST after 3 s (0:00:03) and running 1 tasks.