[Mon Sep 11 16:27:16 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/514/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/dir500/514/pcff+.frc) Current system formula: K31Na1802Li10Mg206S31Cl2193O2892H5536 (K31Na1802Li10Mg206S31Cl2193O2892H5536) 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/dir500/514/pcff+.frc) Current system formula: K31Na1802Li10Mg206S31Cl2193O2892H5536 (K31Na1802Li10Mg206S31Cl2193O2892H5536) 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: 462.0 kJ/mol/Ang Fmax: 8.7 kJ/mol/Ang Initial Frms: 120.1 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: -5929.3 atm V: 188868.3 Ang^3 rho: 1.5677 g/mL Sxx: 5434.6 atm Syy: 5689.1 atm Szz: 6664.2 atm Syz: -20.9 atm Sxz: 60.1 atm Sxy: 7.6 atm Initial Epot: -2041739.0 kJ/mol Epot: -2095209.4 kJ/mol a: 40.9190 Ang b: 40.9190 Ang c: 112.8000 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: 298.18 +/- 0.069 K 0 0.0% P: 1866.1 +/- 9.6 atm 0 0.0% V: 186854 +/- 98 Ang^3 0 0.0% rho: 1.58461 +/- 0.00083 g/mL 0 0.0% Etotal: -2005610 +/- 83 kJ/mol 3000 30.0% a: 40.919 +/- 0 Ang 0 0.0% b: 40.919 +/- 0 Ang 0 0.0% c: 111.597 +/- 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: -2042480 +/- 120 kJ/mol 1000 10.0% Ekin: 36935.3 +/- 8.5 kJ/mol 0 0.0% Evdw: 218465 +/- 30 kJ/mol 0 0.0% Ecoul: -2261410 +/- 130 kJ/mol 1000 10.0% Sxx: -2799 +/- 15 atm 0 0.0% Syy: -2801 +/- 16 atm 0 0.0% Szz: 0.7 +/- 6.4 atm 0 0.0% Syz: 7 +/- 16 atm 0 0.0% Sxz: -5 +/- 14 atm 0 0.0% Sxy: -1 +/- 11 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: 298.213 +/- 0.049 K 0 0.0% P: 1870.7 +/- 9.8 atm 0 0.0% V: 186831 +/- 0 Ang^3 0 0.0% rho: 1.5848 +/- 0 g/mL 0 0.0% Etotal: -2005883 +/- 49 kJ/mol 0 0.0% Epot: -2042822 +/- 48 kJ/mol 0 0.0% Ekin: 36939.3 +/- 6.1 kJ/mol 0 0.0% Evdw: 218520 +/- 41 kJ/mol 0 0.0% Ecoul: -2261772 +/- 71 kJ/mol 0 0.0% Sxx: -2819 +/- 15 atm 0 0.0% Syy: -2814 +/- 11 atm 0 0.0% Szz: 20 +/- 18 atm 0 0.0% Syz: 12 +/- 12 atm 0 0.0% Sxz: 11 +/- 11 atm 0 0.0% Sxy: 3.1 +/- 9.3 atm 0 0.0% Group Interactions analysis for groups solution2/NaCl (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1651 kJ/mol largest E_ab = -1440 kJ/mol mean = -1542 kJ/mol mean of squares = 2.379e+06 (kJ/mol)^2 standard deviation = 28.09 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups solution2/NaCl (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1567 kJ/mol largest E_ab = -1378 kJ/mol mean = -1471 kJ/mol mean of squares = 2.164e+06 (kJ/mol)^2 standard deviation = 25.09 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups solution2/NaCl (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -109.2 kJ/mol largest E_ab = -46.5 kJ/mol mean = -71.53 kJ/mol mean of squares = 5168 (kJ/mol)^2 standard deviation = 7.17 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Tue 12 September 2023 at 22:40:46 CST after 108803 s (30:13:23) Entire job completed on Tue 12 September 2023 at 22:40:46 CST after 108803 s (30:13:23) and running 1 tasks.