[Mon Jul 31 15:54:56 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/398/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/dir0/398/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: 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/dir0/398/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: 16197.4 kJ/mol/Ang Fmax: 10.3 kJ/mol/Ang Initial Frms: 622.2 kJ/mol/Ang Frms: 0.5 kJ/mol/Ang P: -1118.0 atm V: 194899.5 Ang^3 rho: 0.6229 g/mL Sxx: 1702.3 atm Syy: 1486.5 atm Szz: 165.2 atm Syz: 10.7 atm Sxz: -2.2 atm Sxy: 141.5 atm Initial Epot: -521155.7 kJ/mol Epot: -711646.2 kJ/mol a: 46.0215 Ang b: 46.0215 Ang c: 92.0215 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: 298.218 +/- 0.068 K 0 0.0% P: -252.9 +/- 6 atm 0 0.0% V: 194899 +/- 0 Ang^3 0 0.0% rho: 0.622911 +/- 0 g/mL 0 0.0% Etotal: -646852 +/- 63 kJ/mol 1000 10.0% Epot: -670401 +/- 62 kJ/mol 1000 10.0% Ekin: 23550.5 +/- 5.4 kJ/mol 0 0.0% Evdw: 88143 +/- 39 kJ/mol 0 0.0% Ecoul: -759011 +/- 59 kJ/mol 0 0.0% Sxx: 303.6 +/- 9.4 atm 0 0.0% Syy: 304 +/- 11 atm 0 0.0% Szz: 150.9 +/- 3.6 atm 0 0.0% Syz: 0.2 +/- 2.4 atm 0 0.0% Sxz: -0.9 +/- 2.7 atm 0 0.0% Sxy: -0.3 +/- 5.3 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: 298.146 +/- 0.035 K 0 0.0% P: -249.3 +/- 9.4 atm 0 0.0% V: 194899 +/- 0 Ang^3 0 0.0% rho: 0.622911 +/- 0 g/mL 0 0.0% Etotal: -646934 +/- 22 kJ/mol 0 0.0% Epot: -670479 +/- 22 kJ/mol 0 0.0% Ekin: 23544.8 +/- 2.8 kJ/mol 0 0.0% Evdw: 88083 +/- 42 kJ/mol 0 0.0% Ecoul: -759037 +/- 57 kJ/mol 0 0.0% Sxx: 297 +/- 15 atm 0 0.0% Syy: 302 +/- 15 atm 0 0.0% Szz: 149.1 +/- 4.7 atm 0 0.0% Syz: 0.3 +/- 2.6 atm 0 0.0% Sxz: -0.1 +/- 2.4 atm 0 0.0% Sxy: -2.3 +/- 6.4 atm 0 0.0% Surface_Tension: 70.1 +/- 6.2 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 92.02 Angstroms (and the x and y directions are 46.02 and 46.02 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Tue 01 August 2023 at 10:13:32 CST after 65910 s (18:18:30) Entire job completed on Tue 01 August 2023 at 10:13:32 CST after 65910 s (18:18:30) and running 1 tasks.