[Sun Jun 25 10:06:24 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/84/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/dir0/84/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 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 = 298.15 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/dir0/84/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 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 4 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 4 Initial Fmax: 6989.2 kJ/mol/Ang Fmax: 38521920.2 kJ/mol/Ang Initial Frms: 671.0 kJ/mol/Ang Frms: 4921078.3 kJ/mol/Ang P: 89423259.0 atm V: 1762.3 Ang^3 rho: 1.7221 g/mL Sxx: -2424478.2 atm Syy: -75406692.0 atm Szz: -190438610.0 atm Syz: -119898920.0 atm Sxz: -21648889.0 atm Sxy: -13626504.0 atm Initial Epot: -24562.3 kJ/mol Epot: 3171661.1 kJ/mol a: 9.8937 Ang b: 7.0827 Ang c: 25.5783 Ang alpha: 90.00 degree beta: 100.51 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 248 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 248 Initial Fmax: 38521920.2 kJ/mol/Ang Fmax: 1.0 kJ/mol/Ang Initial Frms: 4666954.6 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -26603.3 atm V: 1762.3 Ang^3 rho: 1.7221 g/mL Sxx: 23546.0 atm Syy: 37601.8 atm Szz: 18662.3 atm Syz: -4268.8 atm Sxz: -2420.4 atm Sxy: 1678.3 atm Initial Epot: 3171661.1 kJ/mol Epot: -27160.2 kJ/mol a: 9.8937 Ang b: 7.0827 Ang c: 25.5783 Ang alpha: 90.00 degree beta: 100.51 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 10:06:33 CST after 3 s (0:00:03) Entire job completed on Sun 25 June 2023 at 10:06:33 CST after 3 s (0:00:03) and running 1 tasks.