[Wed Jul 12 11:00:04 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/312/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/dir0/312/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. The long-range van der Waals interactions are included via tail corrections. LAMMPS initialized for layer perpendicular to Z. 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 200 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 200 ps 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/dir0/312/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. The long-range van der Waals interactions are included via tail corrections. LAMMPS initialized for layer perpendicular to Z. 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: 107.4 kJ/mol/Ang Fmax: 86.7 kJ/mol/Ang Initial Frms: 10.2 kJ/mol/Ang Frms: 7.8 kJ/mol/Ang P: 1888.3 atm V: 87297.0 Ang^3 rho: 1.3907 g/mL Sxx: 924.1 atm Syy: -36.4 atm Szz: -6552.6 atm Syz: 698.1 atm Sxz: 858.3 atm Sxy: 149.3 atm Initial Epot: -593625.4 kJ/mol Epot: -600858.9 kJ/mol a: 45.0000 Ang b: 45.0000 Ang c: 43.1096 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 200 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 298.25 +/- 0.64 K 0 0.0% P: 1100 +/- 170 atm 0 0.0% V: 104100 +/- 510 Ang^3 1000 10.0% rho: 1.1664 +/- 0.0057 g/mL 1000 10.0% Etotal: -601200 +/- 2900 kJ/mol 2000 20.0% Epot: -624700 +/- 2900 kJ/mol 2000 20.0% Ekin: 23553 +/- 51 kJ/mol 0 0.0% Evdw: 88490 +/- 190 kJ/mol 5000 50.0% Ecoul: -714300 +/- 2900 kJ/mol 2000 20.0% Sxx: -1990 +/- 360 atm 0 0.0% Syy: -1320 +/- 320 atm 0 0.0% Szz: 6 +/- 12 atm 0 0.0% Syz: 0.5 +/- 6.8 atm 0 0.0% Sxz: 6.5 +/- 8.6 atm 0 0.0% Sxy: -220 +/- 250 atm 0 0.0% Stage 2.5: Surface tension calculation using NVT integration for 200 ps with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 298.44 +/- 0.11 K 0 0.0% P: 730 +/- 150 atm 0 0.0% V: 103250 +/- 980 Ang^3 0 0.0% rho: 1.176 +/- 0.011 g/mL 0 0.0% Etotal: -602400 +/- 2400 kJ/mol 0 0.0% Epot: -625900 +/- 2400 kJ/mol 0 0.0% Ekin: 23568 +/- 8.5 kJ/mol 0 0.0% Evdw: 88327 +/- 88 kJ/mol 0 0.0% Ecoul: -715000 +/- 2400 kJ/mol 0 0.0% Sxx: -1030 +/- 320 atm 3000 30.0% Syy: -820 +/- 280 atm 0 0.0% Szz: 6.3 +/- 8.3 atm 0 0.0% Syz: -4 +/- 11 atm 0 0.0% Sxz: 1.7 +/- 6.4 atm 0 0.0% Sxy: -740 +/- 150 atm 1000 10.0% Surface_Tension: -286 +/- 60 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 50.72 Angstroms (and the x and y directions are 45 and 45 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Wed 12 July 2023 at 11:21:15 CST after 1265 s (0:21:05) Entire job completed on Wed 12 July 2023 at 11:21:15 CST after 1265 s (0:21:05) and running 1 tasks.