[Mon Jul 10 09:32:28 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/293/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/dir0/293/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 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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/293/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 29 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 29 Initial Fmax: 26808.0 kJ/mol/Ang Fmax: 6115.3 kJ/mol/Ang Initial Frms: 1143.7 kJ/mol/Ang Frms: 117.2 kJ/mol/Ang P: 19059.0 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -16645.3 atm Syy: -19396.6 atm Szz: -21135.3 atm Syz: 665.5 atm Sxz: 358.3 atm Sxy: 419.6 atm Initial Epot: 417429.5 kJ/mol Epot: -537306.8 kJ/mol a: 79.1497 Ang b: 76.7349 Ang c: 15.2892 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: 298.185 +/- 0.07 K 0 0.0% P: 2715 +/- 16 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -653230 +/- 110 kJ/mol 0 0.0% Epot: -676770 +/- 110 kJ/mol 0 0.0% Ekin: 23547.9 +/- 5.5 kJ/mol 0 0.0% Evdw: 93500 +/- 27 kJ/mol 0 0.0% Ecoul: -770777 +/- 84 kJ/mol 0 0.0% Sxx: -2712 +/- 18 atm 0 0.0% Syy: -2701 +/- 29 atm 0 0.0% Szz: -2732 +/- 30 atm 0 0.0% Syz: -6.9 +/- 7.1 atm 0 0.0% Sxz: -1 +/- 13 atm 0 0.0% Sxy: -1 +/- 12 atm 0 0.0% Stage 2.5: 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: 298.219 +/- 0.068 K 0 0.0% P: 2716 +/- 23 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -653342 +/- 43 kJ/mol 0 0.0% Epot: -676892 +/- 44 kJ/mol 0 0.0% Ekin: 23550.6 +/- 5.4 kJ/mol 0 0.0% Evdw: 93506 +/- 57 kJ/mol 0 0.0% Ecoul: -770869 +/- 73 kJ/mol 0 0.0% Sxx: -2710 +/- 34 atm 0 0.0% Syy: -2711 +/- 36 atm 0 0.0% Szz: -2726 +/- 33 atm 0 0.0% Syz: -1 +/- 12 atm 0 0.0% Sxz: 1 +/- 13 atm 0 0.0% Sxy: 0 +/- 18 atm 0 0.0% Surface_Tension: 1.2 +/- 3.8 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 15.29 Angstroms (and the x and y directions are 79.15 and 76.73 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Mon 10 July 2023 at 18:53:22 CST after 33648 s (9:20:48) Entire job completed on Mon 10 July 2023 at 18:53:22 CST after 33648 s (9:20:48) and running 1 tasks.