[Tue Sep 19 16:08:23 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/555/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/dir500/555/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 10 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 10 ps 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/dir500/555/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 39 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 39 Initial Fmax: 28786.3 kJ/mol/Ang Fmax: 8994.5 kJ/mol/Ang Initial Frms: 1234.3 kJ/mol/Ang Frms: 139.7 kJ/mol/Ang P: 354230.7 atm V: 138675.7 Ang^3 rho: 1.4226 g/mL Sxx: -337153.7 atm Syy: -357132.3 atm Szz: -368406.1 atm Syz: -6746.8 atm Sxz: 2499.0 atm Sxy: 1483.2 atm Initial Epot: 471759.5 kJ/mol Epot: -594152.8 kJ/mol a: 33.7899 Ang b: 48.9160 Ang c: 83.9000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -22.7 kJ/mol/Ang sum_fy: -132.8 kJ/mol/Ang sum_fz: -490.9 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 10 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 309 +/- 23 K 0 0.0% P: 350430 +/- 130 atm 2000 20.0% V: 138676 +/- 0 Ang^3 0 0.0% rho: 1.42258 +/- 0 g/mL 0 0.0% Etotal: -630060 +/- 520 kJ/mol 4000 40.0% Epot: -664510 +/- 380 kJ/mol 5000 50.0% Ekin: 35400 +/- 2700 kJ/mol 0 0.0% Evdw: 1139820 +/- 370 kJ/mol 0 0.0% Ecoul: -1806950 +/- 300 kJ/mol 5000 50.0% Sxx: -333239 +/- 68 atm 2000 20.0% Syy: -352690 +/- 910 atm 0 0.0% Szz: -365810 +/- 220 atm 2000 20.0% Syz: -7234 +/- 65 atm 0 0.0% Sxz: 2551 +/- 73 atm 0 0.0% Sxy: 1908 +/- 67 atm 0 0.0% Stage 2.5: NVT integration for 10 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 298.35 +/- 0.43 K 0 0.0% P: 350070 +/- 110 atm 0 0.0% V: 138676 +/- 0 Ang^3 0 0.0% rho: 1.42258 +/- 0 g/mL 0 0.0% Etotal: -631780 +/- 420 kJ/mol 0 0.0% Epot: -666210 +/- 310 kJ/mol 2000 20.0% Ekin: 34277 +/- 50 kJ/mol 0 0.0% Evdw: 1139690 +/- 180 kJ/mol 0 0.0% Ecoul: -1808650 +/- 350 kJ/mol 1000 10.0% Sxx: -332930 +/- 140 atm 0 0.0% Syy: -351970 +/- 110 atm 0 0.0% Szz: -365320 +/- 110 atm 0 0.0% Syz: -7281 +/- 50 atm 0 0.0% Sxz: 2601 +/- 45 atm 0 0.0% Sxy: 1877 +/- 55 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -5112 kJ/mol largest E_ab = -4858 kJ/mol mean = -4982 kJ/mol mean of squares = 2.482e+07 (kJ/mol)^2 standard deviation = 51.12 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -4211 kJ/mol largest E_ab = -4050 kJ/mol mean = -4121 kJ/mol mean of squares = 1.698e+07 (kJ/mol)^2 standard deviation = 37.21 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -901.8 kJ/mol largest E_ab = -805.6 kJ/mol mean = -860.6 kJ/mol mean of squares = 7.41e+05 (kJ/mol)^2 standard deviation = 20.11 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Tue 19 September 2023 at 16:21:53 CST after 801 s (0:13:21) Entire job completed on Tue 19 September 2023 at 16:21:53 CST after 801 s (0:13:21) and running 1 tasks.