[Sun Jul 02 11:29:27 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/192/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/dir0/192/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. The long-range van der Waals interactions are included via tail corrections. LAMMPS initialized for layer perpendicular to Z. 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 200 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 200 ps 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/dir0/192/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. The long-range van der Waals interactions are included via tail corrections. LAMMPS initialized for layer perpendicular to Z. 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 41 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 41 Initial Fmax: 59241.2 kJ/mol/Ang Fmax: 32033.1 kJ/mol/Ang Initial Frms: 3416.6 kJ/mol/Ang Frms: 325.4 kJ/mol/Ang P: 28112.6 atm V: 280706.4 Ang^3 rho: 1.2974 g/mL Sxx: -29054.7 atm Syy: -28501.7 atm Szz: -26781.4 atm Syz: 488.0 atm Sxz: -822.2 atm Sxy: 495.3 atm Initial Epot: 3487618.1 kJ/mol Epot: -1493401.7 kJ/mol a: 79.1497 Ang b: 76.7349 Ang c: 46.2179 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 200 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 299.9 +/- 3.7 K 0 0.0% P: 210 +/- 190 atm 0 0.0% V: 328400 +/- 1800 Ang^3 1000 10.0% rho: 1.1091 +/- 0.0061 g/mL 1000 10.0% Etotal: -1880300 +/- 5000 kJ/mol 0 0.0% Epot: -1951300 +/- 4900 kJ/mol 0 0.0% Ekin: 71050 +/- 880 kJ/mol 0 0.0% Evdw: 269580 +/- 240 kJ/mol 0 0.0% Ecoul: -2223100 +/- 4900 kJ/mol 0 0.0% Sxx: -350 +/- 220 atm 0 0.0% Syy: -40 +/- 130 atm 2000 20.0% Szz: -13 +/- 39 atm 0 0.0% Syz: 2 +/- 3.4 atm 0 0.0% Sxz: -2.1 +/- 4.5 atm 0 0.0% Sxy: 470 +/- 100 atm 2000 20.0% Stage 2.5: Surface tension calculation using NVT integration for 200 ps with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 298.37 +/- 0.067 K 0 0.0% P: 120 +/- 63 atm 0 0.0% V: 327900 +/- 1200 Ang^3 0 0.0% rho: 1.1117 +/- 0.0035 g/mL 1000 10.0% Etotal: -1866500 +/- 6000 kJ/mol 0 0.0% Epot: -1937200 +/- 6000 kJ/mol 0 0.0% Ekin: 70688 +/- 16 kJ/mol 0 0.0% Evdw: 268540 +/- 350 kJ/mol 0 0.0% Ecoul: -2207900 +/- 6300 kJ/mol 0 0.0% Sxx: -250 +/- 130 atm 0 0.0% Syy: -110 +/- 150 atm 0 0.0% Szz: 4.2 +/- 6.5 atm 0 0.0% Syz: -0.4 +/- 3.6 atm 0 0.0% Sxz: -0.9 +/- 3.9 atm 0 0.0% Sxy: 182 +/- 55 atm 2000 20.0% Surface_Tension: -51 +/- 26 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 54.31 Angstroms (and the x and y directions are 79.15 and 76.73 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sun 02 July 2023 at 12:21:27 CST after 3112 s (0:51:52) Entire job completed on Sun 02 July 2023 at 12:21:28 CST after 3113 s (0:51:53) and running 1 tasks.