[Tue Aug 15 08:32:32 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/422/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/dir0/422/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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 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/dir0/422/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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: 44879.2 kJ/mol/Ang Fmax: 3.6 kJ/mol/Ang Initial Frms: 1314.5 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -1005.0 atm V: 137108.6 Ang^3 rho: 0.6336 g/mL Sxx: 1245.9 atm Syy: 1633.0 atm Szz: 136.2 atm Syz: -4.9 atm Sxz: 24.7 atm Sxy: 106.1 atm Initial Epot: -393949.0 kJ/mol Epot: -550626.1 kJ/mol a: 40.2814 Ang b: 40.2814 Ang c: 84.5000 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: 298.222 +/- 0.085 K 0 0.0% P: -202.2 +/- 9.2 atm 0 0.0% V: 137109 +/- 0 Ang^3 0 0.0% rho: 0.633587 +/- 0 g/mL 0 0.0% Etotal: -506157 +/- 58 kJ/mol 0 0.0% Epot: -522738 +/- 58 kJ/mol 0 0.0% Ekin: 16580.8 +/- 4.7 kJ/mol 0 0.0% Evdw: 68029 +/- 30 kJ/mol 0 0.0% Ecoul: -591045 +/- 72 kJ/mol 0 0.0% Sxx: 267 +/- 16 atm 0 0.0% Syy: 262 +/- 18 atm 0 0.0% Szz: 77.7 +/- 4.6 atm 0 0.0% Syz: -1.1 +/- 5.1 atm 0 0.0% Sxz: 1.1 +/- 3.4 atm 0 0.0% Sxy: -2 +/- 10 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: 298.162 +/- 0.074 K 0 0.0% P: -203 +/- 11 atm 1000 10.0% V: 137109 +/- 0 Ang^3 0 0.0% rho: 0.633587 +/- 0 g/mL 0 0.0% Etotal: -506184 +/- 50 kJ/mol 0 0.0% Epot: -522762 +/- 48 kJ/mol 0 0.0% Ekin: 16577.5 +/- 4.1 kJ/mol 0 0.0% Evdw: 68022 +/- 35 kJ/mol 1000 10.0% Ecoul: -591045 +/- 91 kJ/mol 0 0.0% Sxx: 252 +/- 20 atm 2000 20.0% Syy: 278 +/- 24 atm 0 0.0% Szz: 78.1 +/- 4 atm 0 0.0% Syz: 1.6 +/- 2.9 atm 0 0.0% Sxz: -1.5 +/- 3.6 atm 0 0.0% Sxy: 5.9 +/- 9.7 atm 0 0.0% Surface_Tension: 80 +/- 7.2 mN/m 1000 10.0% 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 84.5 Angstroms (and the x and y directions are 40.28 and 40.28 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Wed 16 August 2023 at 03:32:32 CST after 68394 s (18:59:54) Entire job completed on Wed 16 August 2023 at 03:32:32 CST after 68394 s (18:59:54) and running 1 tasks.