[Thu Nov 30 12:43:07 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/699/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/dir500/699/pcff+.frc) Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624) 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/dir500/699/pcff+.frc) Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624) 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: 361.1 kJ/mol/Ang Fmax: 3.0 kJ/mol/Ang Initial Frms: 125.9 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: -5943.5 atm V: 141184.1 Ang^3 rho: 1.4079 g/mL Sxx: 6083.5 atm Syy: 6234.2 atm Szz: 5512.9 atm Syz: -23.9 atm Sxz: 181.8 atm Sxy: 28.2 atm Initial Epot: -1200276.3 kJ/mol Epot: -1250512.4 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 104.1000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 8.6 kJ/mol/Ang sum_fy: -1.7 kJ/mol/Ang sum_fz: 59.5 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 +/- 0.13 K 0 0.0% P: -275 +/- 17 atm 0 0.0% V: 141184 +/- 0 Ang^3 0 0.0% rho: 1.40793 +/- 0 g/mL 0 0.0% Etotal: -1175026 +/- 61 kJ/mol 0 0.0% Epot: -1203548 +/- 64 kJ/mol 0 0.0% Ekin: 28522 +/- 12 kJ/mol 0 0.0% Evdw: 133638 +/- 58 kJ/mol 0 0.0% Ecoul: -1337690 +/- 110 kJ/mol 0 0.0% Sxx: -169 +/- 17 atm 0 0.0% Syy: -158 +/- 28 atm 0 0.0% Szz: 1151 +/- 16 atm 0 0.0% Syz: -6 +/- 16 atm 0 0.0% Sxz: 14 +/- 15 atm 0 0.0% Sxy: -2 +/- 13 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: 298.217 +/- 0.054 K 0 0.0% P: -259 +/- 11 atm 0 0.0% V: 141184 +/- 0 Ang^3 0 0.0% rho: 1.40793 +/- 0 g/mL 0 0.0% Etotal: -1175118 +/- 50 kJ/mol 0 0.0% Epot: -1203649 +/- 51 kJ/mol 0 0.0% Ekin: 28530.6 +/- 5.1 kJ/mol 0 0.0% Evdw: 133692 +/- 33 kJ/mol 0 0.0% Ecoul: -1337836 +/- 72 kJ/mol 0 0.0% Sxx: -174 +/- 14 atm 0 0.0% Syy: -175 +/- 17 atm 0 0.0% Szz: 1127 +/- 16 atm 0 0.0% Syz: -0.4 +/- 5.9 atm 0 0.0% Sxz: -0.3 +/- 8 atm 0 0.0% Sxy: -0.6 +/- 5.4 atm 0 0.0% Group Interactions analysis for groups Layer2/Li_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -8.712 kJ/mol largest E_ab = 10.46 kJ/mol mean = -0.1827 kJ/mol mean of squares = 0.9247 (kJ/mol)^2 standard deviation = 0.9441 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Na_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -65.29 kJ/mol largest E_ab = 3.999 kJ/mol mean = -19.43 kJ/mol mean of squares = 441.5 (kJ/mol)^2 standard deviation = 7.989 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/K_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -46.14 kJ/mol largest E_ab = 6.971 kJ/mol mean = -12.97 kJ/mol mean of squares = 218.7 (kJ/mol)^2 standard deviation = 7.113 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Mg_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -181.5 kJ/mol largest E_ab = -68.74 kJ/mol mean = -121.1 kJ/mol mean of squares = 1.496e+04 (kJ/mol)^2 standard deviation = 17.45 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Cl_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -184.5 kJ/mol largest E_ab = -23.75 kJ/mol mean = -90.42 kJ/mol mean of squares = 8608 (kJ/mol)^2 standard deviation = 20.8 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/SO4 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -34.45 kJ/mol largest E_ab = 3.122 kJ/mol mean = -4.024 kJ/mol mean of squares = 22.85 (kJ/mol)^2 standard deviation = 2.579 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/H2O (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1023 kJ/mol largest E_ab = -813.5 kJ/mol mean = -923.5 kJ/mol mean of squares = 8.536e+05 (kJ/mol)^2 standard deviation = 28.03 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Fri 01 December 2023 at 06:09:36 CST after 62782 s (17:26:22) Entire job completed on Fri 01 December 2023 at 06:09:36 CST after 62782 s (17:26:22) and running 1 tasks.