[Wed May 01 12:22:41 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/759/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 bar 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/dir500/759/pcff+.frc) Current system formula: Mg4Cl8O2220H4440 (MgCl2O555H1110) 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: 3000 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 bar with cell constrained isotropically T is 298.2 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar 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/dir500/759/pcff+.frc) Current system formula: Mg4Cl8O2220H4440 (MgCl2O555H1110) 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: 3000 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 2820 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2820 Initial Fmax: 9684.8 kJ/mol/Ang Fmax: 1.1 kJ/mol/Ang Initial Frms: 478.4 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -5146.3 atm V: 66719.0 Ang^3 rho: 1.0049 g/mL Sxx: 5121.4 atm Syy: 5041.7 atm Szz: 5275.7 atm Syz: 60.9 atm Sxz: 131.4 atm Sxy: 2.3 atm Initial Epot: 141721.2 kJ/mol Epot: -141445.4 kJ/mol a: 40.5586 Ang b: 40.5586 Ang c: 40.5586 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 bar with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.204 +/- 0.098 K 0 0.0% P: 1.5 +/- 3.8 atm 0 0.0% V: 66849 +/- 16 Ang^3 0 0.0% rho: 1.00294 +/- 0.00025 g/mL 0 0.0% Etotal: -93587 +/- 15 kJ/mol 0 0.0% a: 40.5849 +/- 0.0033 Ang 0 0.0% b: 40.5849 +/- 0.0033 Ang 0 0.0% c: 40.5849 +/- 0.0033 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: -110141 +/- 11 kJ/mol 0 0.0% Ekin: 16553.8 +/- 5.4 kJ/mol 0 0.0% Evdw: 25101 +/- 12 kJ/mol 0 0.0% Ecoul: -135242 +/- 18 kJ/mol 0 0.0% Sxx: 1.3 +/- 8.1 atm 0 0.0% Syy: -0.6 +/- 8.5 atm 0 0.0% Szz: -5.2 +/- 5.9 atm 0 0.0% Syz: 7.7 +/- 5 atm 0 0.0% Sxz: 9.9 +/- 4.4 atm 0 0.0% Sxy: -1.5 +/- 6.3 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Thu 02 May 2024 at 04:29:13 CST after 57983 s (16:06:23) Entire job completed on Thu 02 May 2024 at 04:29:13 CST after 57983 s (16:06:23) and running 1 tasks.