[Mon Oct 02 23:28:17 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/611/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/dir500/611/pcff+.frc) Current system formula: K150Li14Mg384S27Cl878O3671H7126 (K150Li14Mg384S27Cl878O3671H7126) 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/dir500/611/pcff+.frc) Current system formula: K150Li14Mg384S27Cl878O3671H7126 (K150Li14Mg384S27Cl878O3671H7126) 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 1758 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 1758 Initial Fmax: 1772.0 kJ/mol/Ang Fmax: 0.6 kJ/mol/Ang Initial Frms: 125.1 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -12173.6 atm V: 143778.8 Ang^3 rho: 1.3074 g/mL Sxx: 11507.6 atm Syy: 11612.1 atm Szz: 13401.0 atm Syz: 365.9 atm Sxz: 154.8 atm Sxy: 299.9 atm Initial Epot: -1475824.0 kJ/mol Epot: -1527919.2 kJ/mol a: 45.4020 Ang b: 32.1502 Ang c: 98.5000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -3.1 kJ/mol/Ang sum_fy: -15.8 kJ/mol/Ang sum_fz: 5.3 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: 298.13 +/- 0.17 K 0 0.0% P: -7483 +/- 18 atm 0 0.0% V: 143779 +/- 0 Ang^3 0 0.0% rho: 1.30744 +/- 0 g/mL 0 0.0% Etotal: -1448870 +/- 88 kJ/mol 0 0.0% Epot: -1478310 +/- 94 kJ/mol 0 0.0% Ekin: 29440 +/- 17 kJ/mol 0 0.0% Evdw: 154286 +/- 53 kJ/mol 0 0.0% Ecoul: -1632986 +/- 80 kJ/mol 0 0.0% Sxx: 6203 +/- 24 atm 0 0.0% Syy: 7102 +/- 39 atm 0 0.0% Szz: 9144 +/- 34 atm 0 0.0% Syz: 19 +/- 21 atm 0 0.0% Sxz: 7 +/- 18 atm 0 0.0% Sxy: 65 +/- 19 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: 298.212 +/- 0.069 K 0 0.0% P: -7484 +/- 17 atm 0 0.0% V: 143779 +/- 0 Ang^3 0 0.0% rho: 1.30744 +/- 0 g/mL 0 0.0% Etotal: -1449077 +/- 71 kJ/mol 0 0.0% Epot: -1478526 +/- 68 kJ/mol 0 0.0% Ekin: 29448.8 +/- 6.8 kJ/mol 0 0.0% Evdw: 154279 +/- 46 kJ/mol 0 0.0% Ecoul: -1633194 +/- 81 kJ/mol 0 0.0% Sxx: 6208 +/- 23 atm 0 0.0% Syy: 7081 +/- 20 atm 0 0.0% Szz: 9162 +/- 24 atm 0 0.0% Syz: 4 +/- 12 atm 0 0.0% Sxz: 0 +/- 16 atm 0 0.0% Sxy: 69 +/- 17 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -6039 kJ/mol largest E_ab = -4637 kJ/mol mean = -5272 kJ/mol mean of squares = 2.788e+07 (kJ/mol)^2 standard deviation = 294.1 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -4161 kJ/mol largest E_ab = -3460 kJ/mol mean = -3779 kJ/mol mean of squares = 1.43e+07 (kJ/mol)^2 standard deviation = 133.9 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1901 kJ/mol largest E_ab = -1114 kJ/mol mean = -1493 kJ/mol mean of squares = 2.259e+06 (kJ/mol)^2 standard deviation = 169.1 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Tue 03 October 2023 at 16:55:34 CST after 62828 s (17:27:08) Entire job completed on Tue 03 October 2023 at 16:55:34 CST after 62828 s (17:27:08) and running 1 tasks.