[Wed Oct 04 21:12:14 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/619/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/dir500/619/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/dir500/619/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 1590 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 1590 Initial Fmax: 410.0 kJ/mol/Ang Fmax: 17094.9 kJ/mol/Ang Initial Frms: 131.5 kJ/mol/Ang Frms: 331.1 kJ/mol/Ang P: -5301.9 atm V: 142877.4 Ang^3 rho: 1.4043 g/mL Sxx: 4378.0 atm Syy: 6515.6 atm Szz: 5012.2 atm Syz: 556.1 atm Sxz: 427.4 atm Sxy: -319.1 atm Initial Epot: -1115651.8 kJ/mol Epot: -1157790.3 kJ/mol a: 35.8935 Ang b: 35.8935 Ang c: 110.9000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -58.0 kJ/mol/Ang sum_fy: -43.3 kJ/mol/Ang sum_fz: 91.5 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: 298.23 +/- 0.1 K 0 0.0% P: -490 +/- 15 atm 0 0.0% V: 142877 +/- 0 Ang^3 0 0.0% rho: 1.40427 +/- 0 g/mL 0 0.0% Etotal: -1094633 +/- 89 kJ/mol 0 0.0% Epot: -1121994 +/- 89 kJ/mol 0 0.0% Ekin: 27360.3 +/- 9.4 kJ/mol 0 0.0% Evdw: 122915 +/- 70 kJ/mol 0 0.0% Ecoul: -1245470 +/- 93 kJ/mol 0 0.0% Sxx: 31 +/- 22 atm 0 0.0% Syy: 7 +/- 22 atm 0 0.0% Szz: 1432 +/- 26 atm 0 0.0% Syz: 19 +/- 12 atm 0 0.0% Sxz: -4 +/- 10 atm 0 0.0% Sxy: 1 +/- 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: 298.18 +/- 0.059 K 0 0.0% P: -487 +/- 14 atm 0 0.0% V: 142877 +/- 0 Ang^3 0 0.0% rho: 1.40427 +/- 0 g/mL 0 0.0% Etotal: -1094816 +/- 41 kJ/mol 0 0.0% Epot: -1122171 +/- 39 kJ/mol 0 0.0% Ekin: 27355.6 +/- 5.4 kJ/mol 0 0.0% Evdw: 122922 +/- 42 kJ/mol 0 0.0% Ecoul: -1245628 +/- 64 kJ/mol 0 0.0% Sxx: 1 +/- 24 atm 0 0.0% Syy: 18 +/- 13 atm 0 0.0% Szz: 1441 +/- 17 atm 0 0.0% Syz: 4 +/- 12 atm 0 0.0% Sxz: -7.2 +/- 9.2 atm 0 0.0% Sxy: 0.4 +/- 6.9 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1874 kJ/mol largest E_ab = -1592 kJ/mol mean = -1713 kJ/mol mean of squares = 2.935e+06 (kJ/mol)^2 standard deviation = 32.49 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1603 kJ/mol largest E_ab = -1380 kJ/mol mean = -1488 kJ/mol mean of squares = 2.215e+06 (kJ/mol)^2 standard deviation = 26.56 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -285.7 kJ/mol largest E_ab = -160.7 kJ/mol mean = -224.8 kJ/mol mean of squares = 5.078e+04 (kJ/mol)^2 standard deviation = 15.74 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Thu 05 October 2023 at 13:11:04 CST after 57524 s (15:58:44) Entire job completed on Thu 05 October 2023 at 13:11:04 CST after 57524 s (15:58:44) and running 1 tasks.