[Sat Jul 01 11:41:22 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/183/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/dir0/183/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) The nonbond terms are handled with a cutoff at 9.5 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 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/dir0/183/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) The nonbond terms are handled with a cutoff at 9.5 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 42 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 42 Initial Fmax: 20534.6 kJ/mol/Ang Fmax: 44513.3 kJ/mol/Ang Initial Frms: 1260.1 kJ/mol/Ang Frms: 494.2 kJ/mol/Ang P: 22887.3 atm V: 278556.9 Ang^3 rho: 1.3074 g/mL Sxx: -22279.9 atm Syy: -23196.1 atm Szz: -23185.8 atm Syz: -663.5 atm Sxz: -115.1 atm Sxy: -625.0 atm Initial Epot: 1469180.6 kJ/mol Epot: -1592371.3 kJ/mol a: 79.1497 Ang b: 76.7349 Ang c: 45.8640 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: 299.6 +/- 3.2 K 0 0.0% P: 2820 +/- 140 atm 0 0.0% V: 278557 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -1953800 +/- 3400 kJ/mol 0 0.0% Epot: -2024800 +/- 2600 kJ/mol 0 0.0% Ekin: 70990 +/- 760 kJ/mol 0 0.0% Evdw: 279380 +/- 190 kJ/mol 0 0.0% Ecoul: -2305900 +/- 2600 kJ/mol 0 0.0% Sxx: -2830 +/- 150 atm 0 0.0% Syy: -2790 +/- 150 atm 0 0.0% Szz: -2830 +/- 140 atm 0 0.0% Syz: -12 +/- 15 atm 0 0.0% Sxz: 4 +/- 24 atm 0 0.0% Sxy: -6 +/- 19 atm 0 0.0% 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: 298.196 +/- 0.077 K 0 0.0% P: 2743 +/- 22 atm 0 0.0% V: 278557 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -1956040 +/- 170 kJ/mol 0 0.0% Epot: -2026680 +/- 180 kJ/mol 0 0.0% Ekin: 70646 +/- 18 kJ/mol 0 0.0% Evdw: 279410 +/- 110 kJ/mol 0 0.0% Ecoul: -2307670 +/- 210 kJ/mol 0 0.0% Sxx: -2721 +/- 42 atm 0 0.0% Syy: -2750 +/- 40 atm 0 0.0% Szz: -2747 +/- 40 atm 1000 10.0% Syz: -5 +/- 23 atm 0 0.0% Sxz: -6 +/- 16 atm 0 0.0% Sxy: -7 +/- 12 atm 0 0.0% Surface_Tension: -4.8 +/- 7.5 mN/m 3000 30.0% 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 45.86 Angstroms (and the x and y directions are 79.15 and 76.73 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sat 01 July 2023 at 13:23:13 CST after 6103 s (1:41:43) Entire job completed on Sat 01 July 2023 at 13:23:13 CST after 6103 s (1:41:43) and running 1 tasks.