[Fri Jul 21 09:45:42 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/363/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/dir0/363/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/dir0/363/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 22 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 22 Initial Fmax: 19357.4 kJ/mol/Ang Fmax: 17209.5 kJ/mol/Ang Initial Frms: 789.0 kJ/mol/Ang Frms: 379.6 kJ/mol/Ang P: -2784.1 atm V: 138878.6 Ang^3 rho: 0.6255 g/mL Sxx: 2430.0 atm Syy: 3441.3 atm Szz: 2481.1 atm Syz: 5.9 atm Sxz: 690.3 atm Sxy: 324.4 atm Initial Epot: -354544.6 kJ/mol Epot: -517295.6 kJ/mol a: 41.1230 Ang b: 41.1230 Ang c: 82.1230 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: 298.165 +/- 0.063 K 0 0.0% P: -280 +/- 11 atm 0 0.0% V: 138879 +/- 0 Ang^3 0 0.0% rho: 0.625512 +/- 0 g/mL 0 0.0% Etotal: -505543 +/- 45 kJ/mol 2000 20.0% Epot: -522120 +/- 45 kJ/mol 2000 20.0% Ekin: 16577.7 +/- 3.5 kJ/mol 0 0.0% Evdw: 68336 +/- 41 kJ/mol 0 0.0% Ecoul: -590733 +/- 67 kJ/mol 2000 20.0% Sxx: 350 +/- 17 atm 0 0.0% Syy: 338 +/- 19 atm 0 0.0% Szz: 153 +/- 3.8 atm 0 0.0% Syz: -1 +/- 2.5 atm 0 0.0% Sxz: 1.3 +/- 1.7 atm 0 0.0% Sxy: -2 +/- 8.5 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: 298.202 +/- 0.07 K 0 0.0% P: -242 +/- 13 atm 1000 10.0% V: 138879 +/- 0 Ang^3 0 0.0% rho: 0.625512 +/- 0 g/mL 0 0.0% Etotal: -505694 +/- 56 kJ/mol 1000 10.0% Epot: -522275 +/- 57 kJ/mol 1000 10.0% Ekin: 16579.7 +/- 3.9 kJ/mol 0 0.0% Evdw: 68350 +/- 40 kJ/mol 0 0.0% Ecoul: -590902 +/- 64 kJ/mol 1000 10.0% Sxx: 301 +/- 26 atm 0 0.0% Syy: 280 +/- 28 atm 1000 10.0% Szz: 152.1 +/- 4.7 atm 0 0.0% Syz: 0.6 +/- 2.6 atm 0 0.0% Sxz: 0.8 +/- 3.4 atm 0 0.0% Sxy: 6 +/- 14 atm 0 0.0% Surface_Tension: 59.4 +/- 9.3 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 82.12 Angstroms (and the x and y directions are 41.12 and 41.12 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Fri 21 July 2023 at 22:37:37 CST after 46309 s (12:51:49) Entire job completed on Fri 21 July 2023 at 22:37:37 CST after 46309 s (12:51:49) and running 1 tasks.