[Tue Apr 30 10:59:15 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/740/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/dir500/740/pcff+.frc) Current system formula: Na4Cl4O2220H4440 (NaClO555H1110) 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/dir500/740/pcff+.frc) Current system formula: Na4Cl4O2220H4440 (NaClO555H1110) 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 2731 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2731 Initial Fmax: 6327.5 kJ/mol/Ang Fmax: 0.8 kJ/mol/Ang Initial Frms: 425.9 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -5693.2 atm V: 66726.3 Ang^3 rho: 1.0011 g/mL Sxx: 5404.3 atm Syy: 6129.7 atm Szz: 5545.7 atm Syz: 259.1 atm Sxz: -12.4 atm Sxy: -89.0 atm Initial Epot: 130267.9 kJ/mol Epot: -134825.4 kJ/mol a: 40.5601 Ang b: 40.5601 Ang c: 40.5601 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: 298.19 +/- 0.12 K 0 0.0% P: 2 +/- 3.2 atm 0 0.0% V: 66801 +/- 15 Ang^3 0 0.0% rho: 1.00001 +/- 0.00022 g/mL 0 0.0% Etotal: -86803 +/- 24 kJ/mol 0 0.0% a: 40.5751 +/- 0.003 Ang 0 0.0% b: 40.5751 +/- 0.003 Ang 0 0.0% c: 40.5751 +/- 0.003 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: -103341 +/- 19 kJ/mol 0 0.0% Ekin: 16537.9 +/- 6.4 kJ/mol 0 0.0% Evdw: 24153 +/- 19 kJ/mol 0 0.0% Ecoul: -127494 +/- 37 kJ/mol 0 0.0% Sxx: -2.9 +/- 7.2 atm 0 0.0% Syy: -4.1 +/- 9.1 atm 0 0.0% Szz: 1 +/- 7.3 atm 0 0.0% Syz: -1 +/- 5.7 atm 0 0.0% Sxz: 4.3 +/- 7 atm 0 0.0% Sxy: 0.4 +/- 5.3 atm 0 0.0% LAMMPS stage successfully completed on 4 core(s) on Wed 01 May 2024 at 08:41:18 CST after 78117 s (21:41:57) Entire job completed on Wed 01 May 2024 at 08:41:18 CST after 78117 s (21:41:57) and running 1 tasks.