[Fri Aug 25 09:38:48 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/450/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/dir0/450/pcff+.frc) Current system formula: Mg160S160O1600H1920 (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 '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/dir0/450/pcff+.frc) Current system formula: Mg160S160O1600H1920 (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 690 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 690 Initial Fmax: 74.2 kJ/mol/Ang Fmax: 0.4 kJ/mol/Ang Initial Frms: 11.3 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: -5050.8 atm V: 37204.7 Ang^3 rho: 1.6315 g/mL Sxx: 13028.8 atm Syy: -3540.4 atm Szz: 5663.9 atm Syz: -243.2 atm Sxz: 1282.0 atm Sxy: -3549.4 atm Initial Epot: -537515.3 kJ/mol Epot: -539288.4 kJ/mol a: 39.0042 Ang b: 48.9160 Ang c: 19.5000 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 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.29 +/- 0.12 K 0 0.0% P: -4 +/- 14 atm 0 0.0% V: 33979 +/- 35 Ang^3 0 0.0% rho: 1.7864 +/- 0.0018 g/mL 0 0.0% Etotal: -513672 +/- 68 kJ/mol 5000 50.0% a: 31.26 +/- 0.1 Ang 0 0.0% b: 48.209 +/- 0.039 Ang 0 0.0% c: 22.645 +/- 0.049 Ang 5000 50.0% 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: -524384 +/- 68 kJ/mol 5000 50.0% Ekin: 10710.4 +/- 4.4 kJ/mol 0 0.0% Evdw: 54438 +/- 41 kJ/mol 0 0.0% Ecoul: -581200 +/- 31 kJ/mol 5000 50.0% Sxx: 14 +/- 18 atm 0 0.0% Syy: 6 +/- 17 atm 0 0.0% Szz: -7 +/- 23 atm 0 0.0% Syz: -320 +/- 180 atm 4000 40.0% Sxz: -6993 +/- 53 atm 6000 60.0% Sxy: -2720 +/- 370 atm 2000 20.0% LAMMPS stage successfully completed on 32 core(s) on Fri 25 August 2023 at 11:59:52 CST after 8458 s (2:20:58) Entire job completed on Fri 25 August 2023 at 11:59:52 CST after 8458 s (2:20:58) and running 1 tasks.