[Tue Sep 05 14:27:41 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/493/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/dir0/493/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 3 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/dir0/493/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 18 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 18 Initial Fmax: 1800.5 kJ/mol/Ang Fmax: 1264.3 kJ/mol/Ang Initial Frms: 231.4 kJ/mol/Ang Frms: 34.4 kJ/mol/Ang P: -4626.2 atm V: 138406.7 Ang^3 rho: 0.6276 g/mL Sxx: 4483.0 atm Syy: 4885.5 atm Szz: 4510.0 atm Syz: 128.2 atm Sxz: 13.4 atm Sxy: -306.4 atm Initial Epot: -468060.5 kJ/mol Epot: -538785.9 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 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: 298.242 +/- 0.087 K 0 0.0% P: -216 +/- 14 atm 0 0.0% V: 138407 +/- 0 Ang^3 0 0.0% rho: 0.627645 +/- 0 g/mL 0 0.0% Etotal: -505813 +/- 88 kJ/mol 0 0.0% Epot: -522395 +/- 88 kJ/mol 0 0.0% Ekin: 16581.9 +/- 4.9 kJ/mol 0 0.0% Evdw: 67878 +/- 39 kJ/mol 0 0.0% Ecoul: -590607 +/- 55 kJ/mol 1000 10.0% Sxx: 277 +/- 23 atm 0 0.0% Syy: 287 +/- 21 atm 1000 10.0% Szz: 80.3 +/- 4.3 atm 0 0.0% Syz: 1.7 +/- 2.2 atm 0 0.0% Sxz: 0.2 +/- 3.7 atm 0 0.0% Sxy: -2 +/- 16 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: 298.197 +/- 0.066 K 0 0.0% P: -210 +/- 11 atm 0 0.0% V: 138407 +/- 0 Ang^3 0 0.0% rho: 0.627645 +/- 0 g/mL 0 0.0% Etotal: -505949 +/- 45 kJ/mol 0 0.0% Epot: -522528 +/- 44 kJ/mol 0 0.0% Ekin: 16579.4 +/- 3.7 kJ/mol 0 0.0% Evdw: 67901 +/- 42 kJ/mol 0 0.0% Ecoul: -590712 +/- 81 kJ/mol 0 0.0% Sxx: 277 +/- 19 atm 0 0.0% Syy: 275 +/- 17 atm 0 0.0% Szz: 76.8 +/- 3.1 atm 0 0.0% Syz: 2.4 +/- 3.5 atm 0 0.0% Sxz: -0.6 +/- 4 atm 0 0.0% Sxy: 1 +/- 13 atm 0 0.0% Surface_Tension: 86.2 +/- 7 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 Wed 06 September 2023 at 04:43:05 CST after 51318 s (14:15:18) Entire job completed on Wed 06 September 2023 at 04:43:05 CST after 51318 s (14:15:18) and running 1 tasks.