[Thu Aug 17 15:25:13 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/430/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 atm Stage 2: This LAMMPS calculation has 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/430/pcff+.frc) Current system formula: K28Na680Li5Mg108S22Cl885O2097H4018 (K28Na680Li5Mg108S22Cl885O2097H4018) 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: 1000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 5 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 atm Stage 2: This LAMMPS calculation has 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/430/pcff+.frc) Current system formula: K28Na680Li5Mg108S22Cl885O2097H4018 (K28Na680Li5Mg108S22Cl885O2097H4018) 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: 1000 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 4701.7 kJ/mol/Ang Fmax: 8.1 kJ/mol/Ang Initial Frms: 242.6 kJ/mol/Ang Frms: 0.5 kJ/mol/Ang P: -6514.9 atm V: 103515.9 Ang^3 rho: 1.4288 g/mL Sxx: 6600.7 atm Syy: 6826.9 atm Szz: 6117.1 atm Syz: -117.2 atm Sxz: -155.9 atm Sxy: -93.5 atm Initial Epot: -851963.2 kJ/mol Epot: -939020.0 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 96.6000 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 5 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.195 +/- 0.051 K 0 0.0% P: 1125 +/- 14 atm 0 0.0% V: 101717 +/- 33 Ang^3 0 0.0% rho: 1.45408 +/- 0.00047 g/mL 0 0.0% Etotal: -884230 +/- 49 kJ/mol 0 0.0% a: 32.7352 +/- 0 Ang 0 0.0% b: 32.7352 +/- 0 Ang 0 0.0% c: 94.921 +/- 0.031 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: -905923 +/- 50 kJ/mol 0 0.0% Ekin: 21693 +/- 3.7 kJ/mol 0 0.0% Evdw: 101634 +/- 30 kJ/mol 0 0.0% Ecoul: -1007874 +/- 64 kJ/mol 0 0.0% Sxx: -1684 +/- 16 atm 0 0.0% Syy: -1690 +/- 25 atm 0 0.0% Szz: 0.1 +/- 7.1 atm 0 0.0% Syz: -2.6 +/- 6.9 atm 0 0.0% Sxz: 5.2 +/- 7.3 atm 0 0.0% Sxy: -2.3 +/- 7.2 atm 0 0.0% Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.219 +/- 0.066 K 0 0.0% P: 1133 +/- 16 atm 1000 10.0% V: 101772 +/- 0 Ang^3 0 0.0% rho: 1.45328 +/- 0 g/mL 0 0.0% Etotal: -884280 +/- 44 kJ/mol 0 0.0% Epot: -905975 +/- 42 kJ/mol 0 0.0% Ekin: 21694.7 +/- 4.8 kJ/mol 0 0.0% Evdw: 101570 +/- 38 kJ/mol 0 0.0% Ecoul: -1007861 +/- 71 kJ/mol 0 0.0% Sxx: -1689 +/- 16 atm 0 0.0% Syy: -1712 +/- 15 atm 1000 10.0% Szz: 10 +/- 26 atm 0 0.0% Syz: -4.6 +/- 8.5 atm 0 0.0% Sxz: 5 +/- 10 atm 0 0.0% Sxy: 2.9 +/- 6.3 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 50000) -------------------------------------------------------------------- smallest E_ab = -1128 kJ/mol largest E_ab = -921.5 kJ/mol mean = -1019 kJ/mol mean of squares = 1.038e+06 (kJ/mol)^2 standard deviation = 25.16 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Fri 18 August 2023 at 16:53:23 CST after 91684 s (25:28:04) Entire job completed on Fri 18 August 2023 at 16:53:23 CST after 91684 s (25:28:04) and running 1 tasks.