[Sat Aug 19 11:05:09 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/434/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/dir0/434/pcff+.frc) Current system formula: K22Na2Li7Mg144S22Cl275O2025H3874 (K22Na2Li7Mg144S22Cl275O2025H3874) 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: NVT integration for 2 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NPT integration for 2 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 #------------------------------------------------------------------------------- # 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/dir0/434/pcff+.frc) Current system formula: K22Na2Li7Mg144S22Cl275O2025H3874 (K22Na2Li7Mg144S22Cl275O2025H3874) 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 19 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 19 Initial Fmax: 21346.3 kJ/mol/Ang Fmax: 17832.8 kJ/mol/Ang Initial Frms: 1208.9 kJ/mol/Ang Frms: 478.7 kJ/mol/Ang P: 21309.6 atm V: 65046.3 Ang^3 rho: 1.3074 g/mL Sxx: -22033.3 atm Syy: -21567.8 atm Szz: -20327.8 atm Syz: 51.6 atm Sxz: -1384.0 atm Sxy: -865.5 atm Initial Epot: 279595.4 kJ/mol Epot: -346587.1 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 60.7005 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: NVT integration for 2 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.28 +/- 0.19 K 0 0.0% P: 2792 +/- 37 atm 0 0.0% V: 65046.3 +/- 1.4e-09 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -457530 +/- 190 kJ/mol 0 0.0% Epot: -474020 +/- 180 kJ/mol 0 0.0% Ekin: 16491 +/- 11 kJ/mol 0 0.0% Evdw: 65265 +/- 46 kJ/mol 0 0.0% Ecoul: -539690 +/- 160 kJ/mol 0 0.0% Sxx: -2793 +/- 52 atm 0 0.0% Syy: -2771 +/- 43 atm 0 0.0% Szz: -2812 +/- 42 atm 0 0.0% Syz: 6 +/- 28 atm 0 0.0% Sxz: -13 +/- 19 atm 0 0.0% Sxy: 6 +/- 19 atm 0 0.0% Stage 2.5: NPT integration for 2 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: 2000000.0 fs T: 298.203 +/- 0.066 K 0 0.0% P: -3 +/- 19 atm 0 0.0% V: 68330 +/- 65 Ang^3 0 0.0% rho: 1.2446 +/- 0.0012 g/mL 0 0.0% Etotal: -456565 +/- 50 kJ/mol 0 0.0% a: 32.7352 +/- 0 Ang 0 0.0% b: 32.7352 +/- 0 Ang 0 0.0% c: 63.765 +/- 0.061 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: -473051 +/- 49 kJ/mol 0 0.0% Ekin: 16486.8 +/- 3.6 kJ/mol 0 0.0% Evdw: 62152 +/- 29 kJ/mol 0 0.0% Ecoul: -535563 +/- 78 kJ/mol 0 0.0% Sxx: 2 +/- 25 atm 0 0.0% Syy: 8 +/- 36 atm 0 0.0% Szz: -1.2 +/- 8 atm 0 0.0% Syz: 9 +/- 18 atm 0 0.0% Sxz: 15 +/- 12 atm 0 0.0% Sxy: 14 +/- 16 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Sat 19 August 2023 at 17:22:52 CST after 22657 s (6:17:37) Entire job completed on Sat 19 August 2023 at 17:22:52 CST after 22657 s (6:17:37) and running 1 tasks.