[Sun Jun 25 11:09:12 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/87/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/dir0/87/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 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 = 298.15 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/dir0/87/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 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 127 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 127 Initial Fmax: 328.2 kJ/mol/Ang Fmax: 0.5 kJ/mol/Ang Initial Frms: 219.1 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -23954.9 atm V: 1719.1 Ang^3 rho: 1.7654 g/mL Sxx: 21459.9 atm Syy: 37694.8 atm Szz: 12710.0 atm Syz: 1.6 atm Sxz: 256.6 atm Sxy: 2.0 atm Initial Epot: -24562.3 kJ/mol Epot: -27114.5 kJ/mol a: 9.9750 Ang b: 7.1860 Ang c: 24.2670 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 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: 2.3_Minimization.out contains warning messages from LAMMPS - examine this file for additional information. The minimization finished after 718 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 718 Initial Fmax: 3954.2 kJ/mol/Ang Fmax: 0.2 kJ/mol/Ang Initial Frms: 342.2 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: 12.2 atm V: 1598.2 Ang^3 rho: 1.8989 g/mL Sxx: -14.9 atm Syy: -14.5 atm Szz: -7.2 atm Syz: 2.6 atm Sxz: 56.8 atm Sxy: -8.8 atm Initial Epot: -27114.5 kJ/mol Epot: -27323.1 kJ/mol a: 9.7258 Ang b: 6.4778 Ang c: 25.6202 Ang alpha: 90.00 degree beta: 98.05 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 2 core(s) on Sun 25 June 2023 at 11:09:23 CST after 6 s (0:00:06) Entire job completed on Sun 25 June 2023 at 11:09:23 CST after 6 s (0:00:06) and running 1 tasks.