[Sun Sep 03 01:58:21 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/487/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/dir0/487/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/dir0/487/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: 465.9 kJ/mol/Ang Fmax: 2.6 kJ/mol/Ang Initial Frms: 145.1 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: -1286.1 atm V: 137108.6 Ang^3 rho: 0.6336 g/mL Sxx: 1961.0 atm Syy: 1747.5 atm Szz: 149.9 atm Syz: 35.7 atm Sxz: -4.5 atm Sxy: -80.3 atm Initial Epot: -511520.1 kJ/mol Epot: -551373.3 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 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: 298.182 +/- 0.086 K 0 0.0% P: -214.1 +/- 7.6 atm 0 0.0% V: 137109 +/- 0 Ang^3 0 0.0% rho: 0.633587 +/- 0 g/mL 0 0.0% Etotal: -506080 +/- 51 kJ/mol 0 0.0% Epot: -522658 +/- 52 kJ/mol 0 0.0% Ekin: 16578.6 +/- 4.8 kJ/mol 0 0.0% Evdw: 68000 +/- 25 kJ/mol 0 0.0% Ecoul: -590935 +/- 58 kJ/mol 0 0.0% Sxx: 275 +/- 15 atm 0 0.0% Syy: 286 +/- 14 atm 0 0.0% Szz: 80.9 +/- 2.9 atm 0 0.0% Syz: 2 +/- 3.5 atm 0 0.0% Sxz: 0 +/- 2.4 atm 0 0.0% Sxy: 7 +/- 12 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: 298.173 +/- 0.069 K 0 0.0% P: -198.7 +/- 7.7 atm 0 0.0% V: 137109 +/- 0 Ang^3 0 0.0% rho: 0.633587 +/- 0 g/mL 0 0.0% Etotal: -506208 +/- 34 kJ/mol 0 0.0% Epot: -522786 +/- 33 kJ/mol 0 0.0% Ekin: 16578.1 +/- 3.8 kJ/mol 0 0.0% Evdw: 68016 +/- 28 kJ/mol 0 0.0% Ecoul: -591075 +/- 46 kJ/mol 0 0.0% Sxx: 255 +/- 16 atm 0 0.0% Syy: 261 +/- 13 atm 0 0.0% Szz: 80.2 +/- 4.9 atm 0 0.0% Syz: -0.5 +/- 3 atm 0 0.0% Sxz: -1.2 +/- 3.1 atm 0 0.0% Sxy: 5 +/- 10 atm 0 0.0% Surface_Tension: 76.1 +/- 5.3 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 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 Mon 04 September 2023 at 11:34:48 CST after 120975 s (33:36:15) Entire job completed on Mon 04 September 2023 at 11:34:48 CST after 120975 s (33:36:15) and running 1 tasks.