[Tue Sep 19 17:41:43 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/558/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/dir500/558/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 2 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/dir500/558/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 61 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 61 Initial Fmax: 28786.2 kJ/mol/Ang Fmax: 3387.0 kJ/mol/Ang Initial Frms: 1234.4 kJ/mol/Ang Frms: 54.7 kJ/mol/Ang P: 676.2 atm V: 139006.3 Ang^3 rho: 1.4192 g/mL Sxx: 70.0 atm Syy: -1260.1 atm Szz: -838.5 atm Syz: 231.1 atm Sxz: -224.5 atm Sxy: -93.6 atm Initial Epot: -197549.5 kJ/mol Epot: -1310840.3 kJ/mol a: 33.7899 Ang b: 48.9160 Ang c: 84.1000 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: NVT integration for 2 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.228 +/- 0.08 K 0 0.0% P: -256 +/- 51 atm 0 0.0% V: 139006 +/- 0 Ang^3 0 0.0% rho: 1.4192 +/- 0 g/mL 0 0.0% Etotal: -1295820 +/- 300 kJ/mol 0 0.0% Epot: -1332760 +/- 290 kJ/mol 0 0.0% Ekin: 36941.3 +/- 9.9 kJ/mol 0 0.0% Evdw: 157620 +/- 120 kJ/mol 0 0.0% Ecoul: -1494590 +/- 260 kJ/mol 0 0.0% Sxx: 589 +/- 59 atm 0 0.0% Syy: 156 +/- 66 atm 0 0.0% Szz: 24 +/- 54 atm 0 0.0% Syz: 0 +/- 14 atm 0 0.0% Sxz: 7 +/- 15 atm 0 0.0% Sxy: -35 +/- 26 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: 298.195 +/- 0.063 K 0 0.0% P: -273 +/- 27 atm 0 0.0% V: 139006 +/- 0 Ang^3 0 0.0% rho: 1.4192 +/- 0 g/mL 0 0.0% Etotal: -1296107 +/- 36 kJ/mol 0 0.0% Epot: -1333044 +/- 33 kJ/mol 0 0.0% Ekin: 36937.1 +/- 7.8 kJ/mol 0 0.0% Evdw: 157687 +/- 89 kJ/mol 0 0.0% Ecoul: -1494848 +/- 78 kJ/mol 0 0.0% Sxx: 613 +/- 27 atm 0 0.0% Syy: 150 +/- 62 atm 0 0.0% Szz: 55 +/- 19 atm 0 0.0% Syz: 1.7 +/- 9.3 atm 0 0.0% Sxz: -2 +/- 16 atm 0 0.0% Sxy: -39 +/- 14 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -5562 kJ/mol largest E_ab = -4856 kJ/mol mean = -5204 kJ/mol mean of squares = 2.709e+07 (kJ/mol)^2 standard deviation = 89.03 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -4540 kJ/mol largest E_ab = -4041 kJ/mol mean = -4283 kJ/mol mean of squares = 1.835e+07 (kJ/mol)^2 standard deviation = 64.21 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1042 kJ/mol largest E_ab = -807.5 kJ/mol mean = -920.3 kJ/mol mean of squares = 8.478e+05 (kJ/mol)^2 standard deviation = 29.65 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Thu 21 September 2023 at 21:58:04 CST after 188172 s (52:16:12) Entire job completed on Thu 21 September 2023 at 21:58:04 CST after 188172 s (52:16:12) and running 1 tasks.