[Wed Jul 05 15:17:41 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/251/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/dir0/251/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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. 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/dir0/251/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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. 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 35 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 35 Initial Fmax: 34196.1 kJ/mol/Ang Fmax: 21848.3 kJ/mol/Ang Initial Frms: 1304.3 kJ/mol/Ang Frms: 402.4 kJ/mol/Ang P: 18550.7 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -17979.0 atm Syy: -21392.7 atm Szz: -16280.3 atm Syz: 1103.1 atm Sxz: 1643.7 atm Sxy: -38.5 atm Initial Epot: 355749.0 kJ/mol Epot: -510590.8 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: 298.462 +/- 0.072 K 0 0.0% P: -680 +/- 260 atm 2000 20.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -629400 +/- 5700 kJ/mol 1000 10.0% Epot: -653000 +/- 5700 kJ/mol 1000 10.0% Ekin: 23569.8 +/- 5.7 kJ/mol 0 0.0% Evdw: 87790 +/- 250 kJ/mol 2000 20.0% Ecoul: -741600 +/- 5800 kJ/mol 1000 10.0% Sxx: 760 +/- 520 atm 0 0.0% Syy: 560 +/- 260 atm 1000 10.0% Szz: 480 +/- 250 atm 2000 20.0% Syz: 540 +/- 200 atm 1000 10.0% Sxz: 350 +/- 260 atm 0 0.0% Sxy: 70 +/- 210 atm 1000 10.0% 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: 298.464 +/- 0.055 K 0 0.0% P: 80 +/- 140 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -616300 +/- 1900 kJ/mol 0 0.0% Epot: -639900 +/- 1900 kJ/mol 0 0.0% Ekin: 23569.9 +/- 4.3 kJ/mol 0 0.0% Evdw: 87672 +/- 75 kJ/mol 0 0.0% Ecoul: -728300 +/- 1800 kJ/mol 0 0.0% Sxx: -510 +/- 320 atm 0 0.0% Syy: -140 +/- 200 atm 0 0.0% Szz: 430 +/- 110 atm 0 0.0% Syz: 824 +/- 93 atm 1000 10.0% Sxz: 20 +/- 130 atm 1000 10.0% Sxy: -730 +/- 140 atm 2000 20.0% Surface_Tension: -62 +/- 18 mN/m 1000 10.0% 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 Wed 05 July 2023 at 20:59:09 CST after 20482 s (5:41:22) Entire job completed on Wed 05 July 2023 at 20:59:09 CST after 20482 s (5:41:22) and running 1 tasks.