[Sun Jun 25 11:00:37 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/86/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.15 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/dir0/86/pcff+.frc) Current system formula: Mg8S8O80H96 (MgSO10H12) 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 yz, xz, xy fixed and pressures of 1.0, 1.0, 1.0 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 = 298.15 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/dir0/86/pcff+.frc) Current system formula: Mg8S8O80H96 (MgSO10H12) 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 yz, xz, xy fixed and pressures of 1.0, 1.0, 1.0 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 664 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 664 Initial Fmax: 6989.2 kJ/mol/Ang Fmax: 0.5 kJ/mol/Ang Initial Frms: 662.8 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -6.6 atm V: 1599.8 Ang^3 rho: 1.8970 g/mL Sxx: 16.1 atm Syy: 12.3 atm Szz: -8.4 atm Syz: -3.5 atm Sxz: -2300.9 atm Sxy: -2.5 atm Initial Epot: -24562.3 kJ/mol Epot: -27321.5 kJ/mol a: 9.7258 Ang b: 6.4826 Ang c: 25.6755 Ang alpha: 90.00 degree beta: 98.78 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 Note: 2.3_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: 0.5 kJ/mol/Ang Fmax: 0.6 kJ/mol/Ang Initial Frms: 0.2 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: 46.1 atm V: 1599.8 Ang^3 rho: 1.8970 g/mL Sxx: -28.4 atm Syy: -94.3 atm Szz: -15.8 atm Syz: -0.2 atm Sxz: -2310.1 atm Sxy: -3.9 atm Initial Epot: -27321.5 kJ/mol Epot: -27321.5 kJ/mol a: 9.7258 Ang b: 6.4826 Ang c: 25.6755 Ang alpha: 90.00 degree beta: 98.78 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 22 core(s) on Sun 25 June 2023 at 11:00:46 CST after 3 s (0:00:03) Entire job completed on Sun 25 June 2023 at 11:00:46 CST after 3 s (0:00:03) and running 1 tasks.