[Tue Apr 30 11:08:18 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/741/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/dir500/741/pcff+.frc) Current system formula: Na40Cl40O2220H4440 (Na2Cl2O111H222) 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/dir500/741/pcff+.frc) Current system formula: Na40Cl40O2220H4440 (Na2Cl2O111H222) 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 2263 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2263 Initial Fmax: 7186.0 kJ/mol/Ang Fmax: 0.4 kJ/mol/Ang Initial Frms: 488.2 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -4964.9 atm V: 67844.2 Ang^3 rho: 1.0361 g/mL Sxx: 4851.8 atm Syy: 4848.2 atm Szz: 5194.7 atm Syz: -26.8 atm Sxz: -118.2 atm Sxy: -13.8 atm Initial Epot: 158247.5 kJ/mol Epot: -162091.9 kJ/mol a: 40.7854 Ang b: 40.7854 Ang c: 40.7854 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: 298.17 +/- 0.12 K 0 0.0% P: 2 +/- 5.6 atm 0 0.0% V: 68147 +/- 14 Ang^3 0 0.0% rho: 1.03152 +/- 0.00022 g/mL 0 0.0% Etotal: -113971 +/- 13 kJ/mol 0 0.0% a: 40.8459 +/- 0.0028 Ang 0 0.0% b: 40.8459 +/- 0.0028 Ang 0 0.0% c: 40.8459 +/- 0.0028 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: -130776 +/- 10 kJ/mol 0 0.0% Ekin: 16804.9 +/- 6.7 kJ/mol 0 0.0% Evdw: 26500 +/- 13 kJ/mol 0 0.0% Ecoul: -157276 +/- 19 kJ/mol 0 0.0% Sxx: 0.2 +/- 8.2 atm 0 0.0% Syy: -2.2 +/- 7.8 atm 0 0.0% Szz: -4 +/- 9.9 atm 0 0.0% Syz: -0.3 +/- 4.8 atm 0 0.0% Sxz: -2.7 +/- 5.6 atm 0 0.0% Sxy: 1.6 +/- 5.4 atm 0 0.0% LAMMPS stage successfully completed on 4 core(s) on Wed 01 May 2024 at 09:05:27 CST after 79022 s (21:57:02) Entire job completed on Wed 01 May 2024 at 09:05:27 CST after 79022 s (21:57:02) and running 1 tasks.