[Tue Aug 22 09:07:12 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/440/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/dir0/440/pcff+.frc) Current system formula: K22Na2Li7Mg204S82Cl275O2625H4594 (K22Na2Li7Mg204S82Cl275O2625H4594) 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: NPT integration for 5 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Stage 2.5: NVT integration for 5 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/dir0/440/pcff+.frc) Current system formula: K22Na2Li7Mg204S82Cl275O2625H4594 (K22Na2Li7Mg204S82Cl275O2625H4594) 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: 4851.0 kJ/mol/Ang Fmax: 9.8 kJ/mol/Ang Initial Frms: 405.7 kJ/mol/Ang Frms: 0.6 kJ/mol/Ang P: -4135.0 atm V: 86143.1 Ang^3 rho: 1.2514 g/mL Sxx: 5080.8 atm Syy: 4369.3 atm Szz: 2954.7 atm Syz: 21.1 atm Sxz: 21.2 atm Sxy: -55.9 atm Initial Epot: -582189.9 kJ/mol Epot: -703334.9 kJ/mol a: 29.2532 Ang b: 24.4580 Ang c: 120.4000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 0.0 kJ/mol/Ang sum_fy: -0.0 kJ/mol/Ang sum_fz: -0.0 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 5 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.198 +/- 0.064 K 0 0.0% P: -124 +/- 26 atm 0 0.0% V: 80863 +/- 42 Ang^3 0 0.0% rho: 1.33318 +/- 0.0007 g/mL 0 0.0% Etotal: -650148 +/- 35 kJ/mol 1000 10.0% a: 29.2532 +/- 0 Ang 0 0.0% b: 24.458 +/- 0 Ang 0 0.0% c: 113.02 +/- 0.059 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 90.00022 +/- 0 degree 0 0.0% Epot: -670651 +/- 34 kJ/mol 1000 10.0% Ekin: 20503.1 +/- 4.4 kJ/mol 0 0.0% Evdw: 82378 +/- 50 kJ/mol 0 0.0% Ecoul: -754165 +/- 39 kJ/mol 1000 10.0% Sxx: -87 +/- 41 atm 0 0.0% Syy: 456 +/- 50 atm 0 0.0% Szz: 4 +/- 13 atm 0 0.0% Syz: 7 +/- 15 atm 0 0.0% Sxz: 7 +/- 12 atm 0 0.0% Sxy: 20 +/- 36 atm 0 0.0% Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.202 +/- 0.067 K 0 0.0% P: 98 +/- 26 atm 0 0.0% V: 80485.5 +/- 0 Ang^3 0 0.0% rho: 1.33942 +/- 0 g/mL 0 0.0% Etotal: -650504 +/- 80 kJ/mol 0 0.0% Epot: -671007 +/- 83 kJ/mol 0 0.0% Ekin: 20503.3 +/- 4.6 kJ/mol 0 0.0% Evdw: 82616 +/- 40 kJ/mol 0 0.0% Ecoul: -754783 +/- 82 kJ/mol 0 0.0% Sxx: -249 +/- 38 atm 1000 10.0% Syy: 266 +/- 38 atm 0 0.0% Szz: -295 +/- 25 atm 0 0.0% Syz: 1 +/- 16 atm 0 0.0% Sxz: -5 +/- 18 atm 0 0.0% Sxy: 212 +/- 26 atm 3000 30.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 50000) -------------------------------------------------------------------- smallest E_ab = -4027 kJ/mol largest E_ab = -3132 kJ/mol mean = -3592 kJ/mol mean of squares = 1.293e+07 (kJ/mol)^2 standard deviation = 162.7 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Wed 23 August 2023 at 12:19:54 CST after 97956 s (27:12:36) Entire job completed on Wed 23 August 2023 at 12:19:54 CST after 97956 s (27:12:36) and running 1 tasks.