[Sun Jul 30 08:42:52 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/389/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/dir0/389/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) The nonbond terms are handled with a cutoff at 9.5 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/dir0/389/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) The nonbond terms are handled with a cutoff at 9.5 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 39 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 39 Initial Fmax: 20589.0 kJ/mol/Ang Fmax: 4627.1 kJ/mol/Ang Initial Frms: 748.4 kJ/mol/Ang Frms: 110.0 kJ/mol/Ang P: -3242.1 atm V: 137802.9 Ang^3 rho: 0.6304 g/mL Sxx: 3230.9 atm Syy: 3380.5 atm Szz: 3114.9 atm Syz: 197.4 atm Sxz: 172.3 atm Sxy: -116.2 atm Initial Epot: -402160.1 kJ/mol Epot: -541467.2 kJ/mol a: 40.9942 Ang b: 40.9942 Ang c: 82.0000 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: 298.237 +/- 0.07 K 0 0.0% P: -261 +/- 18 atm 0 0.0% V: 137803 +/- 0 Ang^3 0 0.0% rho: 0.630395 +/- 0 g/mL 0 0.0% Etotal: -505803 +/- 60 kJ/mol 1000 10.0% Epot: -522386 +/- 62 kJ/mol 1000 10.0% Ekin: 16581.7 +/- 3.9 kJ/mol 0 0.0% Evdw: 68025 +/- 54 kJ/mol 0 0.0% Ecoul: -590710 +/- 110 kJ/mol 1000 10.0% Sxx: 319 +/- 25 atm 0 0.0% Syy: 310 +/- 29 atm 0 0.0% Szz: 154.8 +/- 5.2 atm 0 0.0% Syz: 1.9 +/- 2.5 atm 0 0.0% Sxz: 0.8 +/- 3.4 atm 0 0.0% Sxy: -1.9 +/- 9.5 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: 298.226 +/- 0.08 K 0 0.0% P: -258 +/- 12 atm 0 0.0% V: 137803 +/- 0 Ang^3 0 0.0% rho: 0.630395 +/- 0 g/mL 0 0.0% Etotal: -505880 +/- 38 kJ/mol 0 0.0% Epot: -522461 +/- 38 kJ/mol 0 0.0% Ekin: 16581.1 +/- 4.4 kJ/mol 0 0.0% Evdw: 68055 +/- 45 kJ/mol 0 0.0% Ecoul: -590812 +/- 67 kJ/mol 0 0.0% Sxx: 318 +/- 22 atm 0 0.0% Syy: 303 +/- 19 atm 0 0.0% Szz: 152.2 +/- 4.9 atm 0 0.0% Syz: -0.3 +/- 3.5 atm 0 0.0% Sxz: -1.4 +/- 2.5 atm 0 0.0% Sxy: 15 +/- 11 atm 1000 10.0% Surface_Tension: 65.8 +/- 6.4 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 82 Angstroms (and the x and y directions are 40.99 and 40.99 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sun 30 July 2023 at 21:45:36 CST after 46958 s (13:02:38) Entire job completed on Sun 30 July 2023 at 21:45:36 CST after 46958 s (13:02:38) and running 1 tasks.