[Tue Sep 26 18:38:18 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/598/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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/598/pcff+.frc) Current system formula: K671Na2Li10Mg206S31Cl1033O2892H5536 (K671Na2Li10Mg206S31Cl1033O2892H5536) 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: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 3 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 bar 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/dir500/598/pcff+.frc) Current system formula: K671Na2Li10Mg206S31Cl1033O2892H5536 (K671Na2Li10Mg206S31Cl1033O2892H5536) 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 3000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 3000 Initial Fmax: 407.0 kJ/mol/Ang Fmax: 4.2 kJ/mol/Ang Initial Frms: 131.9 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -3837.1 atm V: 143908.1 Ang^3 rho: 1.3942 g/mL Sxx: 4458.0 atm Syy: 4316.8 atm Szz: 2736.5 atm Syz: -27.8 atm Sxz: -269.1 atm Sxy: 87.8 atm Initial Epot: -1114631.8 kJ/mol Epot: -1166628.1 kJ/mol a: 35.8935 Ang b: 35.8935 Ang c: 111.7000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -19.5 kJ/mol/Ang sum_fy: -14.7 kJ/mol/Ang sum_fz: 95.6 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.1 +/- 0.12 K 0 0.0% P: -755 +/- 21 atm 0 0.0% V: 143908 +/- 0 Ang^3 0 0.0% rho: 1.39421 +/- 0 g/mL 0 0.0% Etotal: -1094062 +/- 57 kJ/mol 0 0.0% Epot: -1121410 +/- 61 kJ/mol 0 0.0% Ekin: 27348 +/- 11 kJ/mol 0 0.0% Evdw: 122303 +/- 68 kJ/mol 0 0.0% Ecoul: -1244240 +/- 94 kJ/mol 0 0.0% Sxx: 255 +/- 26 atm 0 0.0% Syy: 261 +/- 24 atm 0 0.0% Szz: 1748 +/- 34 atm 0 0.0% Syz: -1 +/- 20 atm 0 0.0% Sxz: 4 +/- 15 atm 0 0.0% Sxy: -14 +/- 11 atm 0 0.0% Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.219 +/- 0.053 K 0 0.0% P: -782 +/- 15 atm 0 0.0% V: 143908 +/- 0 Ang^3 0 0.0% rho: 1.39421 +/- 0 g/mL 0 0.0% Etotal: -1094301 +/- 93 kJ/mol 0 0.0% Epot: -1121660 +/- 93 kJ/mol 0 0.0% Ekin: 27359.2 +/- 4.9 kJ/mol 0 0.0% Evdw: 122260 +/- 51 kJ/mol 0 0.0% Ecoul: -1244410 +/- 120 kJ/mol 0 0.0% Sxx: 286 +/- 18 atm 0 0.0% Syy: 283 +/- 12 atm 0 0.0% Szz: 1777 +/- 23 atm 0 0.0% Syz: -1 +/- 11 atm 0 0.0% Sxz: -7.2 +/- 8 atm 0 0.0% Sxy: -4.3 +/- 7.7 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -2005 kJ/mol largest E_ab = -1476 kJ/mol mean = -1705 kJ/mol mean of squares = 2.912e+06 (kJ/mol)^2 standard deviation = 74.27 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1609 kJ/mol largest E_ab = -1339 kJ/mol mean = -1447 kJ/mol mean of squares = 2.095e+06 (kJ/mol)^2 standard deviation = 38.94 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -434.4 kJ/mol largest E_ab = -116.2 kJ/mol mean = -258 kJ/mol mean of squares = 6.856e+04 (kJ/mol)^2 standard deviation = 44.87 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Wed 27 September 2023 at 17:12:11 CST after 81218 s (22:33:38) Entire job completed on Wed 27 September 2023 at 17:12:11 CST after 81218 s (22:33:38) and running 1 tasks.