[Wed Aug 16 16:35:42 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/427/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/dir0/427/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/dir0/427/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 66 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 66 Initial Fmax: 19006.8 kJ/mol/Ang Fmax: 1961.2 kJ/mol/Ang Initial Frms: 851.4 kJ/mol/Ang Frms: 39.9 kJ/mol/Ang P: -3226.4 atm V: 138406.7 Ang^3 rho: 0.6276 g/mL Sxx: 3136.6 atm Syy: 3317.7 atm Szz: 3224.8 atm Syz: -109.5 atm Sxz: 29.7 atm Sxy: -67.1 atm Initial Epot: -395477.2 kJ/mol Epot: -543878.6 kJ/mol a: 40.2814 Ang b: 40.2814 Ang c: 85.3000 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: 298.185 +/- 0.067 K 0 0.0% P: -201 +/- 12 atm 0 0.0% V: 138407 +/- 0 Ang^3 0 0.0% rho: 0.627645 +/- 0 g/mL 0 0.0% Etotal: -506524 +/- 35 kJ/mol 1000 10.0% Epot: -523102 +/- 37 kJ/mol 1000 10.0% Ekin: 16578.7 +/- 3.7 kJ/mol 0 0.0% Evdw: 68290 +/- 36 kJ/mol 0 0.0% Ecoul: -591675 +/- 53 kJ/mol 1000 10.0% Sxx: 259 +/- 22 atm 0 0.0% Syy: 268 +/- 20 atm 0 0.0% Szz: 77.1 +/- 5.9 atm 0 0.0% Syz: -1.2 +/- 4.2 atm 0 0.0% Sxz: -0.5 +/- 3.6 atm 0 0.0% Sxy: 4.2 +/- 7.4 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: 298.212 +/- 0.07 K 0 0.0% P: -195 +/- 14 atm 0 0.0% V: 138407 +/- 0 Ang^3 0 0.0% rho: 0.627645 +/- 0 g/mL 0 0.0% Etotal: -506557 +/- 66 kJ/mol 0 0.0% Epot: -523137 +/- 65 kJ/mol 0 0.0% Ekin: 16580.2 +/- 3.9 kJ/mol 0 0.0% Evdw: 68319 +/- 34 kJ/mol 0 0.0% Ecoul: -591728 +/- 91 kJ/mol 0 0.0% Sxx: 254 +/- 18 atm 0 0.0% Syy: 253 +/- 34 atm 0 0.0% Szz: 79.1 +/- 5.3 atm 0 0.0% Syz: -0.9 +/- 2.1 atm 0 0.0% Sxz: -2.5 +/- 2.2 atm 0 0.0% Sxy: -6 +/- 10 atm 0 0.0% Surface_Tension: 75 +/- 10 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 85.3 Angstroms (and the x and y directions are 40.28 and 40.28 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Thu 17 August 2023 at 11:23:59 CST after 67691 s (18:48:11) Entire job completed on Thu 17 August 2023 at 11:23:59 CST after 67691 s (18:48:11) and running 1 tasks.