[Wed Sep 06 15:07:59 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/500/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/dir500/500/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/dir500/500/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: 370.0 kJ/mol/Ang Fmax: 1.3 kJ/mol/Ang Initial Frms: 144.1 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: -1528.4 atm V: 137757.7 Ang^3 rho: 0.6306 g/mL Sxx: 2189.8 atm Syy: 2271.0 atm Szz: 124.5 atm Syz: 11.6 atm Sxz: -11.5 atm Sxy: 26.8 atm Initial Epot: -512108.5 kJ/mol Epot: -551720.9 kJ/mol a: 40.2814 Ang b: 40.2814 Ang c: 84.9000 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: 298.18 +/- 0.11 K 0 0.0% P: -198 +/- 12 atm 0 0.0% V: 137758 +/- 0 Ang^3 0 0.0% rho: 0.630602 +/- 0 g/mL 0 0.0% Etotal: -506441 +/- 62 kJ/mol 0 0.0% Epot: -523019 +/- 60 kJ/mol 0 0.0% Ekin: 16578.7 +/- 6.3 kJ/mol 0 0.0% Evdw: 68318 +/- 30 kJ/mol 0 0.0% Ecoul: -591609 +/- 79 kJ/mol 0 0.0% Sxx: 257 +/- 15 atm 0 0.0% Syy: 256 +/- 20 atm 0 0.0% Szz: 80.4 +/- 4.1 atm 0 0.0% Syz: -0.2 +/- 2.9 atm 0 0.0% Sxz: 1.2 +/- 2.9 atm 0 0.0% Sxy: -6 +/- 11 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: 298.27 +/- 0.13 K 0 0.0% P: -194 +/- 13 atm 0 0.0% V: 137758 +/- 0 Ang^3 0 0.0% rho: 0.630602 +/- 0 g/mL 0 0.0% Etotal: -506463 +/- 45 kJ/mol 0 0.0% Epot: -523046 +/- 44 kJ/mol 0 0.0% Ekin: 16583.2 +/- 7 kJ/mol 0 0.0% Evdw: 68278 +/- 29 kJ/mol 0 0.0% Ecoul: -591594 +/- 61 kJ/mol 0 0.0% Sxx: 247 +/- 24 atm 0 0.0% Syy: 254 +/- 17 atm 0 0.0% Szz: 80.7 +/- 5.2 atm 0 0.0% Syz: -0.2 +/- 2.1 atm 0 0.0% Sxz: 0.6 +/- 3.6 atm 0 0.0% Sxy: -6.5 +/- 8.9 atm 0 0.0% Surface_Tension: 73.1 +/- 6.6 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 84.9 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 07 September 2023 at 05:04:13 CST after 50168 s (13:56:08) Entire job completed on Thu 07 September 2023 at 05:04:13 CST after 50168 s (13:56:08) and running 1 tasks.