[Thu Jul 06 10:47:19 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/268/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/dir0/268/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 10 Angstrom. 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 100 ps 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/dir0/268/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 10 Angstrom. 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: 34121.8 kJ/mol/Ang Fmax: 20464.5 kJ/mol/Ang Initial Frms: 1304.3 kJ/mol/Ang Frms: 392.0 kJ/mol/Ang P: 21240.2 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -22178.3 atm Syy: -19195.0 atm Szz: -22347.1 atm Syz: 1444.8 atm Sxz: 2746.8 atm Sxy: 1128.3 atm Initial Epot: 361723.5 kJ/mol Epot: -481873.4 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 100 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 100000 fs T: 301.1 +/- 6.2 K 0 0.0% P: 1300 +/- 410 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -625500 +/- 6300 kJ/mol 0 0.0% Epot: -649200 +/- 6300 kJ/mol 0 0.0% Ekin: 23780 +/- 490 kJ/mol 0 0.0% Evdw: 90120 +/- 230 kJ/mol 0 0.0% Ecoul: -740100 +/- 6500 kJ/mol 0 0.0% Sxx: -1660 +/- 430 atm 0 0.0% Syy: -580 +/- 470 atm 0 0.0% Szz: -1660 +/- 790 atm 0 0.0% Syz: -120 +/- 250 atm 0 0.0% Sxz: -480 +/- 240 atm 0 0.0% Sxy: 540 +/- 220 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: 298.48 +/- 0.071 K 0 0.0% P: 580 +/- 290 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -631000 +/- 3500 kJ/mol 0 0.0% Epot: -654600 +/- 3500 kJ/mol 0 0.0% Ekin: 23571.3 +/- 5.6 kJ/mol 0 0.0% Evdw: 90180 +/- 350 kJ/mol 0 0.0% Ecoul: -745500 +/- 3500 kJ/mol 0 0.0% Sxx: -610 +/- 350 atm 2000 20.0% Syy: 590 +/- 390 atm 0 0.0% Szz: -1530 +/- 330 atm 0 0.0% Syz: -1000 +/- 93 atm 0 0.0% Sxz: -860 +/- 250 atm 0 0.0% Sxy: 210 +/- 240 atm 0 0.0% Surface_Tension: 111 +/- 17 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 16 core(s) on Thu 06 July 2023 at 14:12:19 CST after 12293 s (3:24:53) Entire job completed on Thu 06 July 2023 at 14:12:19 CST after 12293 s (3:24:53) and running 1 tasks.