[Sat Jul 29 08:04:17 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/387/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/dir0/387/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) The nonbond terms are handled with a cutoff at 9.5 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 5 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using 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/dir0/387/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) The nonbond terms are handled with a cutoff at 9.5 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: 18235.4 kJ/mol/Ang Fmax: 7.5 kJ/mol/Ang Initial Frms: 918.6 kJ/mol/Ang Frms: 0.6 kJ/mol/Ang P: -1332.8 atm V: 138087.5 Ang^3 rho: 0.6291 g/mL Sxx: 2026.1 atm Syy: 1817.4 atm Szz: 155.0 atm Syz: -5.1 atm Sxz: -10.6 atm Sxy: 56.1 atm Initial Epot: -382816.9 kJ/mol Epot: -550093.5 kJ/mol a: 41.0292 Ang b: 41.0292 Ang c: 82.0292 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 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: 298.187 +/- 0.071 K 0 0.0% P: -275.9 +/- 8.4 atm 0 0.0% V: 138088 +/- 0 Ang^3 0 0.0% rho: 0.629096 +/- 0 g/mL 0 0.0% Etotal: -505534 +/- 67 kJ/mol 0 0.0% Epot: -522112 +/- 67 kJ/mol 0 0.0% Ekin: 16578.9 +/- 3.9 kJ/mol 0 0.0% Evdw: 67833 +/- 33 kJ/mol 0 0.0% Ecoul: -590218 +/- 66 kJ/mol 0 0.0% Sxx: 337 +/- 12 atm 0 0.0% Syy: 337 +/- 15 atm 0 0.0% Szz: 154.1 +/- 3.4 atm 0 0.0% Syz: -0.1 +/- 2.8 atm 0 0.0% Sxz: -0.3 +/- 3.3 atm 0 0.0% Sxy: -2 +/- 8 atm 0 0.0% Stage 2.5: Surface tension calculation using 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: 298.171 +/- 0.048 K 0 0.0% P: -263 +/- 12 atm 0 0.0% V: 138088 +/- 0 Ang^3 0 0.0% rho: 0.629096 +/- 0 g/mL 0 0.0% Etotal: -505690 +/- 50 kJ/mol 0 0.0% Epot: -522268 +/- 50 kJ/mol 0 0.0% Ekin: 16578 +/- 2.7 kJ/mol 0 0.0% Evdw: 67812 +/- 33 kJ/mol 0 0.0% Ecoul: -590353 +/- 75 kJ/mol 0 0.0% Sxx: 311 +/- 23 atm 0 0.0% Syy: 322 +/- 19 atm 0 0.0% Szz: 154.4 +/- 3.5 atm 0 0.0% Syz: -1.5 +/- 2.9 atm 0 0.0% Sxz: 0.5 +/- 2.3 atm 0 0.0% Sxy: 6.1 +/- 9 atm 0 0.0% Surface_Tension: 67.5 +/- 7.3 mN/m 0 0.0% Surface Tension Note: the surface tension calculation assumes that the slab model is oriented perpendicularly to the z simulation direction. For the current system the z direction is 82.03 Angstroms (and the x and y directions are 41.03 and 41.03 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sat 29 July 2023 at 20:41:56 CST after 45454 s (12:37:34) Entire job completed on Sat 29 July 2023 at 20:41:56 CST after 45454 s (12:37:34) and running 1 tasks.