[Tue Apr 30 11:49:09 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/742/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/dir500/742/pcff+.frc) Current system formula: Na80Cl80O2220H4440 (Na4Cl4O111H222) 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/dir500/742/pcff+.frc) Current system formula: Na80Cl80O2220H4440 (Na4Cl4O111H222) 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 2846 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2846 Initial Fmax: 9265.8 kJ/mol/Ang Fmax: 0.3 kJ/mol/Ang Initial Frms: 597.4 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -4554.3 atm V: 69186.8 Ang^3 rho: 1.0721 g/mL Sxx: 4607.6 atm Syy: 4321.9 atm Szz: 4733.3 atm Syz: -248.0 atm Sxz: 67.9 atm Sxy: -169.8 atm Initial Epot: 177806.2 kJ/mol Epot: -192377.6 kJ/mol a: 41.0526 Ang b: 41.0526 Ang c: 41.0526 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: 298.21 +/- 0.11 K 0 0.0% P: 2.7 +/- 4.7 atm 0 0.0% V: 69702 +/- 29 Ang^3 0 0.0% rho: 1.06421 +/- 0.00045 g/mL 0 0.0% Etotal: -144133 +/- 15 kJ/mol 0 0.0% a: 41.1541 +/- 0.0058 Ang 0 0.0% b: 41.1541 +/- 0.0058 Ang 0 0.0% c: 41.1541 +/- 0.0058 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: -161238 +/- 16 kJ/mol 0 0.0% Ekin: 17104.5 +/- 6.2 kJ/mol 0 0.0% Evdw: 29137 +/- 18 kJ/mol 0 0.0% Ecoul: -190375 +/- 20 kJ/mol 0 0.0% Sxx: -7 +/- 11 atm 0 0.0% Syy: 1 +/- 7.9 atm 0 0.0% Szz: -1.9 +/- 5.3 atm 0 0.0% Syz: -2.1 +/- 4.9 atm 0 0.0% Sxz: -0.8 +/- 5.5 atm 0 0.0% Sxy: -3.2 +/- 6.1 atm 0 0.0% LAMMPS stage successfully completed on 4 core(s) on Wed 01 May 2024 at 09:53:24 CST after 79448 s (22:04:08) Entire job completed on Wed 01 May 2024 at 09:53:24 CST after 79448 s (22:04:08) and running 1 tasks.