[Wed Aug 23 15:48:52 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/443/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 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/443/pcff+.frc) Current system formula: Mg60S60O600H720 (MgSO10H12) 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 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: Set the velocities for 298.2 K Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 atm Stage 2: This LAMMPS calculation has 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/443/pcff+.frc) Current system formula: Mg60S60O600H720 (MgSO10H12) 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 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 617 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 617 Initial Fmax: 4821.4 kJ/mol/Ang Fmax: 0.8 kJ/mol/Ang Initial Frms: 780.0 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: -2814.8 atm V: 15025.0 Ang^3 rho: 1.5149 g/mL Sxx: 6832.4 atm Syy: -682.5 atm Szz: 2294.5 atm Syz: 786.0 atm Sxz: -429.2 atm Sxy: -1144.7 atm Initial Epot: -162888.6 kJ/mol Epot: -201580.6 kJ/mol a: 29.2532 Ang b: 24.4580 Ang c: 21.0000 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: Set the velocities for 298.2 K Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.24 +/- 0.16 K 0 0.0% P: -1390 +/- 220 atm 0 0.0% V: 13133 +/- 26 Ang^3 0 0.0% rho: 1.7332 +/- 0.0034 g/mL 0 0.0% Etotal: -192730 +/- 30 kJ/mol 5000 50.0% a: 29.2532 +/- 0 Ang 0 0.0% b: 24.458 +/- 0 Ang 0 0.0% c: 18.356 +/- 0.037 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 90.00022 +/- 0 degree 0 0.0% Epot: -196744 +/- 31 kJ/mol 5000 50.0% Ekin: 4013.5 +/- 2.2 kJ/mol 0 0.0% Evdw: 19642 +/- 56 kJ/mol 0 0.0% Ecoul: -217210 +/- 100 kJ/mol 1000 10.0% Sxx: 250 +/- 310 atm 0 0.0% Syy: 3910 +/- 370 atm 0 0.0% Szz: 9 +/- 22 atm 0 0.0% Syz: 400 +/- 300 atm 1000 10.0% Sxz: -780 +/- 150 atm 0 0.0% Sxy: -820 +/- 240 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Wed 23 August 2023 at 17:00:13 CST after 4275 s (1:11:15) Entire job completed on Wed 23 August 2023 at 17:00:13 CST after 4275 s (1:11:15) and running 1 tasks.