[Fri Jul 14 17:23:51 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/325/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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/325/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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: Minimize using conjugate gradients and linesearch fast Relaxing the cell anisotropically with yz, xz, xy fixed and pressures of 1.0, 1.0, 1.0 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 2.4: Set the velocities for 298.2 K Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Stage 2.6: Surface tension calculation using NVT integration for 2 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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/325/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 194.0 kJ/mol/Ang Fmax: 7.2 kJ/mol/Ang Initial Frms: 39.2 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: 205.4 atm V: 120593.0 Ang^3 rho: 1.0067 g/mL Sxx: -834.8 atm Syy: -515.2 atm Szz: 733.6 atm Syz: -27.5 atm Sxz: -87.9 atm Sxy: -191.3 atm Initial Epot: -675807.2 kJ/mol Epot: -709463.3 kJ/mol a: 40.0000 Ang b: 40.0000 Ang c: 75.3706 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: Minimize using conjugate gradients and linesearch fast Relaxing the cell anisotropically with yz, xz, xy fixed and pressures of 1.0, 1.0, 1.0 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 The minimization finished after 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 6135.3 kJ/mol/Ang Fmax: 27.6 kJ/mol/Ang Initial Frms: 94.4 kJ/mol/Ang Frms: 5.4 kJ/mol/Ang P: 39.3 atm V: 120303.9 Ang^3 rho: 1.0092 g/mL Sxx: -43.1 atm Syy: -47.7 atm Szz: -27.2 atm Syz: -46.3 atm Sxz: -100.9 atm Sxy: -214.7 atm Initial Epot: -709463.3 kJ/mol Epot: -709564.1 kJ/mol a: 40.3882 Ang b: 40.2283 Ang c: 74.0446 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 2.4: Set the velocities for 298.2 K Stage 2.5: 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: 298.184 +/- 0.071 K 0 0.0% P: -521 +/- 14 atm 0 0.0% V: 120304 +/- 0 Ang^3 0 0.0% rho: 1.00915 +/- 0 g/mL 0 0.0% Etotal: -649089 +/- 82 kJ/mol 1000 10.0% Epot: -672580 +/- 150 kJ/mol 0 0.0% Ekin: 23547.8 +/- 5.6 kJ/mol 0 0.0% Evdw: 88396 +/- 32 kJ/mol 0 0.0% Ecoul: -761430 +/- 150 kJ/mol 0 0.0% Sxx: 579 +/- 23 atm 0 0.0% Syy: 581 +/- 19 atm 0 0.0% Szz: 403 +/- 6.1 atm 0 0.0% Syz: -0.6 +/- 5 atm 0 0.0% Sxz: 2.5 +/- 4.2 atm 0 0.0% Sxy: 9 +/- 10 atm 0 0.0% Stage 2.6: Surface tension calculation using NVT integration for 2 ns with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.175 +/- 0.072 K 0 0.0% P: -520 +/- 10 atm 0 0.0% V: 120304 +/- 0 Ang^3 0 0.0% rho: 1.00915 +/- 0 g/mL 0 0.0% Etotal: -649157 +/- 65 kJ/mol 0 0.0% Epot: -672704 +/- 63 kJ/mol 0 0.0% Ekin: 23547.1 +/- 5.6 kJ/mol 0 0.0% Evdw: 88395 +/- 25 kJ/mol 0 0.0% Ecoul: -761526 +/- 75 kJ/mol 0 0.0% Sxx: 584 +/- 27 atm 0 0.0% Syy: 576 +/- 19 atm 0 0.0% Szz: 399.3 +/- 6.6 atm 0 0.0% Syz: 0.6 +/- 3.8 atm 0 0.0% Sxz: 0.9 +/- 4.1 atm 0 0.0% Sxy: -4 +/- 11 atm 0 0.0% Surface_Tension: 67.9 +/- 5.6 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 74.04 Angstroms (and the x and y directions are 40.39 and 40.23 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sat 15 July 2023 at 04:37:22 CST after 40405 s (11:13:25) Entire job completed on Sat 15 July 2023 at 04:37:22 CST after 40405 s (11:13:25) and running 1 tasks.