[Sat Jul 22 16:17:43 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/364/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/dir0/364/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/dir0/364/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: 18361.6 kJ/mol/Ang Fmax: 10.3 kJ/mol/Ang Initial Frms: 786.1 kJ/mol/Ang Frms: 0.5 kJ/mol/Ang P: -1296.3 atm V: 192519.7 Ang^3 rho: 0.6306 g/mL Sxx: 1854.3 atm Syy: 1871.7 atm Szz: 162.8 atm Syz: -7.6 atm Sxz: 5.8 atm Sxy: -137.9 atm Initial Epot: -523371.3 kJ/mol Epot: -712986.7 kJ/mol a: 45.9965 Ang b: 45.9965 Ang c: 90.9965 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: 298.247 +/- 0.082 K 0 0.0% P: -258.5 +/- 9 atm 0 0.0% V: 192520 +/- 0 Ang^3 0 0.0% rho: 0.630611 +/- 0 g/mL 0 0.0% Etotal: -647379 +/- 62 kJ/mol 1000 10.0% Epot: -670934 +/- 63 kJ/mol 1000 10.0% Ekin: 23552.8 +/- 6.5 kJ/mol 0 0.0% Evdw: 88226 +/- 38 kJ/mol 1000 10.0% Ecoul: -759614 +/- 84 kJ/mol 1000 10.0% Sxx: 311 +/- 13 atm 0 0.0% Syy: 308 +/- 15 atm 0 0.0% Szz: 155.8 +/- 3.4 atm 0 0.0% Syz: 0.8 +/- 2.1 atm 0 0.0% Sxz: 0.2 +/- 2.3 atm 0 0.0% Sxy: 3 +/- 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: 298.22 +/- 0.062 K 0 0.0% P: -257.3 +/- 6.3 atm 0 0.0% V: 192520 +/- 0 Ang^3 0 0.0% rho: 0.630611 +/- 0 g/mL 0 0.0% Etotal: -647416 +/- 31 kJ/mol 0 0.0% Epot: -670966 +/- 31 kJ/mol 0 0.0% Ekin: 23550.7 +/- 4.9 kJ/mol 0 0.0% Evdw: 88235 +/- 24 kJ/mol 0 0.0% Ecoul: -759626 +/- 43 kJ/mol 0 0.0% Sxx: 307.4 +/- 8.8 atm 0 0.0% Syy: 311 +/- 14 atm 0 0.0% Szz: 153.7 +/- 3.1 atm 0 0.0% Syz: 0.2 +/- 2.8 atm 0 0.0% Sxz: 0.8 +/- 1.6 atm 0 0.0% Sxy: -3.8 +/- 6.9 atm 0 0.0% Surface_Tension: 71.6 +/- 4.4 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 91 Angstroms (and the x and y directions are 46 and 46 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sun 23 July 2023 at 10:36:56 CST after 65947 s (18:19:07) Entire job completed on Sun 23 July 2023 at 10:36:56 CST after 65947 s (18:19:07) and running 1 tasks.