[Fri Sep 01 06:21:42 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/484/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/dir0/484/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 12 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 3 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/dir0/484/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 12 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: 427.4 kJ/mol/Ang Fmax: 14.6 kJ/mol/Ang Initial Frms: 140.8 kJ/mol/Ang Frms: 0.8 kJ/mol/Ang P: -1429.6 atm V: 194808.5 Ang^3 rho: 0.6232 g/mL Sxx: 2147.8 atm Syy: 2050.1 atm Szz: 91.0 atm Syz: 21.0 atm Sxz: 1.3 atm Sxy: 96.4 atm Initial Epot: -657780.0 kJ/mol Epot: -713256.6 kJ/mol a: 45.2837 Ang b: 45.2837 Ang c: 95.0000 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 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: 298.171 +/- 0.068 K 0 0.0% P: -190 +/- 12 atm 0 0.0% V: 194808 +/- 0 Ang^3 0 0.0% rho: 0.623202 +/- 0 g/mL 0 0.0% Etotal: -647645 +/- 93 kJ/mol 0 0.0% Epot: -671192 +/- 95 kJ/mol 0 0.0% Ekin: 23546.8 +/- 5.3 kJ/mol 0 0.0% Evdw: 88138 +/- 57 kJ/mol 0 0.0% Ecoul: -759760 +/- 150 kJ/mol 0 0.0% Sxx: 246 +/- 17 atm 0 0.0% Syy: 246 +/- 18 atm 0 0.0% Szz: 76.5 +/- 5 atm 0 0.0% Syz: -0.6 +/- 1.6 atm 0 0.0% Sxz: -0.5 +/- 1.8 atm 0 0.0% Sxy: -2.2 +/- 6.8 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: 298.181 +/- 0.077 K 0 0.0% P: -177.3 +/- 8.5 atm 0 0.0% V: 194808 +/- 0 Ang^3 0 0.0% rho: 0.623202 +/- 0 g/mL 0 0.0% Etotal: -647655 +/- 60 kJ/mol 0 0.0% Epot: -671203 +/- 59 kJ/mol 0 0.0% Ekin: 23547.6 +/- 6.1 kJ/mol 0 0.0% Evdw: 88145 +/- 41 kJ/mol 0 0.0% Ecoul: -759775 +/- 94 kJ/mol 0 0.0% Sxx: 233 +/- 13 atm 0 0.0% Syy: 221 +/- 18 atm 0 0.0% Szz: 78.2 +/- 2.7 atm 0 0.0% Syz: 0.1 +/- 2.1 atm 0 0.0% Sxz: 0.2 +/- 2.4 atm 0 0.0% Sxy: 5 +/- 5.9 atm 0 0.0% Surface_Tension: 71.6 +/- 6.8 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 95 Angstroms (and the x and y directions are 45.28 and 45.28 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sat 02 September 2023 at 16:13:52 CST after 121918 s (33:51:58) Entire job completed on Sat 02 September 2023 at 16:13:52 CST after 121918 s (33:51:58) and running 1 tasks.