[Wed Aug 23 17:15:36 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/444/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/dir0/444/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 3 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 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/dir0/444/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 105 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 105 Initial Fmax: 4852.3 kJ/mol/Ang Fmax: 383.6 kJ/mol/Ang Initial Frms: 405.8 kJ/mol/Ang Frms: 9.3 kJ/mol/Ang P: -7524.8 atm V: 84712.2 Ang^3 rho: 1.2726 g/mL Sxx: 7836.9 atm Syy: 7108.8 atm Szz: 7628.6 atm Syz: 11.8 atm Sxz: -154.8 atm Sxy: -196.3 atm Initial Epot: -582347.9 kJ/mol Epot: -700604.6 kJ/mol a: 29.2532 Ang b: 24.4580 Ang c: 118.4000 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 3 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: 3000000.0 fs T: 298.216 +/- 0.066 K 0 0.0% P: 77 +/- 30 atm 0 0.0% V: 80782 +/- 49 Ang^3 0 0.0% rho: 1.33452 +/- 0.00081 g/mL 0 0.0% Etotal: -650140 +/- 110 kJ/mol 0 0.0% a: 29.2532 +/- 0 Ang 0 0.0% b: 24.458 +/- 0 Ang 0 0.0% c: 112.907 +/- 0.068 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: -670640 +/- 110 kJ/mol 0 0.0% Ekin: 20504.3 +/- 4.5 kJ/mol 0 0.0% Evdw: 82778 +/- 36 kJ/mol 1000 10.0% Ecoul: -754585 +/- 82 kJ/mol 0 0.0% Sxx: -362 +/- 57 atm 0 0.0% Syy: 137 +/- 85 atm 0 0.0% Szz: -4.9 +/- 9.8 atm 0 0.0% Syz: 5 +/- 12 atm 0 0.0% Sxz: -7 +/- 14 atm 0 0.0% Sxy: -8 +/- 25 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: 298.248 +/- 0.068 K 0 0.0% P: -100 +/- 37 atm 0 0.0% V: 80971.4 +/- 1.2e-09 Ang^3 0 0.0% rho: 1.33138 +/- 0 g/mL 0 0.0% Etotal: -650257 +/- 47 kJ/mol 0 0.0% Epot: -670763 +/- 47 kJ/mol 0 0.0% Ekin: 20506.5 +/- 4.7 kJ/mol 0 0.0% Evdw: 82479 +/- 58 kJ/mol 0 0.0% Ecoul: -754382 +/- 61 kJ/mol 0 0.0% Sxx: -234 +/- 36 atm 0 0.0% Syy: 410 +/- 73 atm 0 0.0% Szz: 123 +/- 36 atm 0 0.0% Syz: 10 +/- 13 atm 0 0.0% Sxz: 0 +/- 11 atm 0 0.0% Sxy: 81 +/- 30 atm 4000 40.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -3079 kJ/mol largest E_ab = -2488 kJ/mol mean = -2785 kJ/mol mean of squares = 7.764e+06 (kJ/mol)^2 standard deviation = 85.26 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Thu 24 August 2023 at 09:53:26 CST after 59864 s (16:37:44) Entire job completed on Thu 24 August 2023 at 09:53:26 CST after 59864 s (16:37:44) and running 1 tasks.