[Wed May 01 11:42:41 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/752/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/dir500/752/pcff+.frc) Current system formula: Na210Cl210O1943H3886 (Na210Cl210O1943H3886) 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/dir500/752/pcff+.frc) Current system formula: Na210Cl210O1943H3886 (Na210Cl210O1943H3886) 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 1889 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 1889 Initial Fmax: 14439.7 kJ/mol/Ang Fmax: 0.4 kJ/mol/Ang Initial Frms: 780.4 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: -3204.2 atm V: 65736.7 Ang^3 rho: 1.1942 g/mL Sxx: 3133.4 atm Syy: 3178.9 atm Szz: 3300.3 atm Syz: 124.2 atm Sxz: 430.3 atm Sxy: 225.1 atm Initial Epot: 193094.6 kJ/mol Epot: -273164.5 kJ/mol a: 40.3586 Ang b: 40.3586 Ang c: 40.3586 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 +/- 0.11 K 0 0.0% P: 0.4 +/- 6.3 atm 0 0.0% V: 67347 +/- 40 Ang^3 0 0.0% rho: 1.16569 +/- 0.00069 g/mL 0 0.0% Etotal: -231129 +/- 55 kJ/mol 0 0.0% a: 40.6855 +/- 0.008 Ang 0 0.0% b: 40.6855 +/- 0.008 Ang 0 0.0% c: 40.6855 +/- 0.008 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: -247138 +/- 58 kJ/mol 0 0.0% Ekin: 16009.8 +/- 5.7 kJ/mol 0 0.0% Evdw: 35123 +/- 18 kJ/mol 0 0.0% Ecoul: -282261 +/- 65 kJ/mol 0 0.0% Sxx: -3 +/- 12 atm 0 0.0% Syy: 1 +/- 12 atm 0 0.0% Szz: 1 +/- 13 atm 0 0.0% Syz: 5 +/- 12 atm 0 0.0% Sxz: 1.3 +/- 7.5 atm 0 0.0% Sxy: -0.7 +/- 7.5 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Thu 02 May 2024 at 02:05:21 CST after 51753 s (14:22:33) Entire job completed on Thu 02 May 2024 at 02:05:21 CST after 51753 s (14:22:33) and running 1 tasks.