[Sun Aug 20 17:28:26 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/435/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/dir0/435/pcff+.frc) Current system formula: K22Na642Li7Mg144S22Cl915O2025H3874 (K22Na642Li7Mg144S22Cl915O2025H3874) 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/dir0/435/pcff+.frc) Current system formula: K22Na642Li7Mg144S22Cl915O2025H3874 (K22Na642Li7Mg144S22Cl915O2025H3874) 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 57 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 57 Initial Fmax: 7708.3 kJ/mol/Ang Fmax: 20104.3 kJ/mol/Ang Initial Frms: 331.3 kJ/mol/Ang Frms: 346.3 kJ/mol/Ang P: -7185.2 atm V: 102122.8 Ang^3 rho: 1.4409 g/mL Sxx: 7574.1 atm Syy: 7596.5 atm Szz: 6385.0 atm Syz: -278.5 atm Sxz: -166.4 atm Sxy: -100.2 atm Initial Epot: -896749.4 kJ/mol Epot: -987362.1 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 95.3000 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: 298.216 +/- 0.047 K 0 0.0% P: 1136 +/- 16 atm 0 0.0% V: 100204 +/- 33 Ang^3 0 0.0% rho: 1.46853 +/- 0.00048 g/mL 0 0.0% Etotal: -937540 +/- 62 kJ/mol 1000 10.0% a: 32.7352 +/- 0 Ang 0 0.0% b: 32.7352 +/- 0 Ang 0 0.0% c: 93.51 +/- 0.031 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: -958788 +/- 63 kJ/mol 1000 10.0% Ekin: 21248.2 +/- 3.3 kJ/mol 0 0.0% Evdw: 108006 +/- 38 kJ/mol 0 0.0% Ecoul: -1067131 +/- 82 kJ/mol 1000 10.0% Sxx: -1701 +/- 26 atm 0 0.0% Syy: -1697 +/- 26 atm 0 0.0% Szz: -8.9 +/- 6.3 atm 0 0.0% Syz: 3 +/- 10 atm 0 0.0% Sxz: 1 +/- 13 atm 0 0.0% Sxy: -4 +/- 11 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: 298.161 +/- 0.065 K 0 0.0% P: 1059 +/- 23 atm 0 0.0% V: 100321 +/- 0 Ang^3 0 0.0% rho: 1.46681 +/- 0 g/mL 0 0.0% Etotal: -937597 +/- 25 kJ/mol 0 0.0% Epot: -958841 +/- 24 kJ/mol 0 0.0% Ekin: 21244.3 +/- 4.6 kJ/mol 0 0.0% Evdw: 107876 +/- 59 kJ/mol 0 0.0% Ecoul: -1067043 +/- 74 kJ/mol 0 0.0% Sxx: -1625 +/- 18 atm 0 0.0% Syy: -1643 +/- 32 atm 0 0.0% Szz: 92 +/- 26 atm 0 0.0% Syz: -9 +/- 11 atm 0 0.0% Sxz: 6 +/- 14 atm 0 0.0% Sxy: 2 +/- 10 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 50000) -------------------------------------------------------------------- smallest E_ab = -1114 kJ/mol largest E_ab = -915.9 kJ/mol mean = -1019 kJ/mol mean of squares = 1.039e+06 (kJ/mol)^2 standard deviation = 23.58 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Mon 21 August 2023 at 18:30:40 CST after 90128 s (25:02:08) Entire job completed on Mon 21 August 2023 at 18:30:41 CST after 90129 s (25:02:09) and running 1 tasks.