[Thu Jul 06 14:18:54 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/272/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/dir0/272/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 11 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/dir0/272/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 11 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 60 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 60 Initial Fmax: 26841.6 kJ/mol/Ang Fmax: 3085.2 kJ/mol/Ang Initial Frms: 1131.1 kJ/mol/Ang Frms: 76.7 kJ/mol/Ang P: 2289.9 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -1269.1 atm Syy: -3088.6 atm Szz: -2511.9 atm Syz: 24.0 atm Sxz: -1040.0 atm Sxy: 1739.6 atm Initial Epot: 367394.5 kJ/mol Epot: -628959.6 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: 299.7 +/- 2.9 K 0 0.0% P: 480 +/- 470 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -645700 +/- 7000 kJ/mol 0 0.0% Epot: -669400 +/- 7000 kJ/mol 0 0.0% Ekin: 23670 +/- 230 kJ/mol 0 0.0% Evdw: 90610 +/- 150 kJ/mol 0 0.0% Ecoul: -760700 +/- 7000 kJ/mol 0 0.0% Sxx: -550 +/- 470 atm 0 0.0% Syy: 440 +/- 420 atm 0 0.0% Szz: -1320 +/- 820 atm 0 0.0% Syz: 350 +/- 180 atm 0 0.0% Sxz: 310 +/- 240 atm 0 0.0% Sxy: 260 +/- 360 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: 298.427 +/- 0.045 K 0 0.0% P: -170 +/- 270 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -647500 +/- 6400 kJ/mol 0 0.0% Epot: -671000 +/- 6300 kJ/mol 0 0.0% Ekin: 23567 +/- 3.5 kJ/mol 0 0.0% Evdw: 90020 +/- 160 kJ/mol 2000 20.0% Ecoul: -761800 +/- 6500 kJ/mol 0 0.0% Sxx: -470 +/- 460 atm 0 0.0% Syy: 890 +/- 220 atm 0 0.0% Szz: 100 +/- 350 atm 0 0.0% Syz: -870 +/- 140 atm 5000 50.0% Sxz: -610 +/- 140 atm 2000 20.0% Sxy: 160 +/- 310 atm 0 0.0% Surface_Tension: 9 +/- 24 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 18:48:42 CST after 16180 s (4:29:40) Entire job completed on Thu 06 July 2023 at 18:48:42 CST after 16180 s (4:29:40) and running 1 tasks.