[Thu Nov 02 11:29:41 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/659/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/dir500/659/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: 1000 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 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/dir500/659/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: 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 5935.3 kJ/mol/Ang Fmax: 15.7 kJ/mol/Ang Initial Frms: 171.3 kJ/mol/Ang Frms: 0.5 kJ/mol/Ang P: -12525.0 atm V: 143340.9 Ang^3 rho: 1.3114 g/mL Sxx: 11324.1 atm Syy: 12022.4 atm Szz: 14228.5 atm Syz: -102.1 atm Sxz: -17.0 atm Sxy: -17.3 atm Initial Epot: -1466346.1 kJ/mol Epot: -1525452.9 kJ/mol a: 45.4020 Ang b: 32.1502 Ang c: 98.2000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -32.7 kJ/mol/Ang sum_fy: -29.1 kJ/mol/Ang sum_fz: -15.1 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: 298.15 +/- 0.14 K 0 0.0% P: -7410 +/- 26 atm 0 0.0% V: 143341 +/- 0 Ang^3 0 0.0% rho: 1.31144 +/- 0 g/mL 0 0.0% Etotal: -1448960 +/- 45 kJ/mol 3000 30.0% Epot: -1478405 +/- 45 kJ/mol 3000 30.0% Ekin: 29442 +/- 14 kJ/mol 0 0.0% Evdw: 154380 +/- 79 kJ/mol 0 0.0% Ecoul: -1633180 +/- 110 kJ/mol 1000 10.0% Sxx: 6144 +/- 42 atm 0 0.0% Syy: 7016 +/- 32 atm 0 0.0% Szz: 9069 +/- 27 atm 0 0.0% Syz: 12 +/- 22 atm 0 0.0% Sxz: -6 +/- 18 atm 0 0.0% Sxy: 30 +/- 12 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: 298.246 +/- 0.039 K 0 0.0% P: -7407 +/- 18 atm 0 0.0% V: 143341 +/- 0 Ang^3 0 0.0% rho: 1.31144 +/- 0 g/mL 0 0.0% Etotal: -1449267 +/- 38 kJ/mol 0 0.0% Epot: -1478719 +/- 39 kJ/mol 0 0.0% Ekin: 29452.1 +/- 3.9 kJ/mol 0 0.0% Evdw: 154466 +/- 47 kJ/mol 0 0.0% Ecoul: -1633623 +/- 64 kJ/mol 1000 10.0% Sxx: 6136 +/- 19 atm 0 0.0% Syy: 7003 +/- 50 atm 0 0.0% Szz: 9083 +/- 17 atm 0 0.0% Syz: 9 +/- 14 atm 0 0.0% Sxz: -20 +/- 13 atm 0 0.0% Sxy: 44.2 +/- 8.6 atm 0 0.0% Group Interactions analysis for groups Layer2/Layer1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -6444 kJ/mol largest E_ab = -5622 kJ/mol mean = -6034 kJ/mol mean of squares = 3.643e+07 (kJ/mol)^2 standard deviation = 118.7 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Layer1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -4316 kJ/mol largest E_ab = -3839 kJ/mol mean = -4071 kJ/mol mean of squares = 1.658e+07 (kJ/mol)^2 standard deviation = 62.27 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Layer1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -2233 kJ/mol largest E_ab = -1710 kJ/mol mean = -1963 kJ/mol mean of squares = 3.858e+06 (kJ/mol)^2 standard deviation = 74.02 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Li_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -498.5 kJ/mol largest E_ab = -110.4 kJ/mol mean = -274.9 kJ/mol mean of squares = 8.148e+04 (kJ/mol)^2 standard deviation = 76.97 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/K_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -197.3 kJ/mol largest E_ab = -49.72 kJ/mol mean = -115.7 kJ/mol mean of squares = 1.399e+04 (kJ/mol)^2 standard deviation = 24.63 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Mg_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1.325e+04 kJ/mol largest E_ab = -5031 kJ/mol mean = -8961 kJ/mol mean of squares = 8.239e+07 (kJ/mol)^2 standard deviation = 1442 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Cl_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = 1438 kJ/mol largest E_ab = 9111 kJ/mol mean = 5241 kJ/mol mean of squares = 2.92e+07 (kJ/mol)^2 standard deviation = 1318 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/SO4 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -72.78 kJ/mol largest E_ab = 1012 kJ/mol mean = 392.4 kJ/mol mean of squares = 2e+05 (kJ/mol)^2 standard deviation = 214.6 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/H2O (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -2933 kJ/mol largest E_ab = -1960 kJ/mol mean = -2315 kJ/mol mean of squares = 5.377e+06 (kJ/mol)^2 standard deviation = 126 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Fri 03 November 2023 at 19:27:03 CST after 115027 s (31:57:07) Entire job completed on Fri 03 November 2023 at 19:27:03 CST after 115027 s (31:57:07) and running 1 tasks.