[Wed May 01 11:55:14 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/757/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/dir500/757/pcff+.frc) Current system formula: Na112S56O2296H4144 (Na2SO41H74) 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/dir500/757/pcff+.frc) Current system formula: Na112S56O2296H4144 (Na2SO41H74) 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 18 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 18 Initial Fmax: 89417.4 kJ/mol/Ang Fmax: 13023.8 kJ/mol/Ang Initial Frms: 2783.8 kJ/mol/Ang Frms: 265.9 kJ/mol/Ang P: 30610.5 atm V: 64732.0 Ang^3 rho: 1.1616 g/mL Sxx: -31366.3 atm Syy: -30156.7 atm Szz: -30308.4 atm Syz: -1661.6 atm Sxz: -556.4 atm Sxy: 1052.0 atm Initial Epot: 299650.5 kJ/mol Epot: -126363.4 kJ/mol a: 40.1519 Ang b: 40.1519 Ang c: 40.1519 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: 298.25 +/- 0.15 K 0 0.0% P: 2.9 +/- 8.9 atm 0 0.0% V: 64690 +/- 53 Ang^3 6000 60.0% rho: 1.16239 +/- 0.00096 g/mL 6000 60.0% Etotal: -193279 +/- 53 kJ/mol 0 0.0% a: 40.143 +/- 0.011 Ang 6000 60.0% b: 40.143 +/- 0.011 Ang 6000 60.0% c: 40.143 +/- 0.011 Ang 6000 60.0% 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: -210148 +/- 53 kJ/mol 0 0.0% Ekin: 16868.9 +/- 8.5 kJ/mol 0 0.0% Evdw: 28253 +/- 52 kJ/mol 6000 60.0% Ecoul: -239590 +/- 290 kJ/mol 0 0.0% Sxx: -3 +/- 11 atm 0 0.0% Syy: 0 +/- 14 atm 0 0.0% Szz: -6 +/- 17 atm 0 0.0% Syz: 1.8 +/- 6.9 atm 0 0.0% Sxz: -4.6 +/- 5.6 atm 0 0.0% Sxy: 1.2 +/- 5.7 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Thu 02 May 2024 at 04:20:39 CST after 59117 s (16:25:17) Entire job completed on Thu 02 May 2024 at 04:20:39 CST after 59117 s (16:25:17) and running 1 tasks.