[Sat Jul 01 14:17:40 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/184/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/dir0/184/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: NPT integration for 200 ps with a timestep of 1 fs P is 1 atm with cell constrained isotropically 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/dir0/184/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: NPT integration for 200 ps with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 299.4 +/- 2.9 K 0 0.0% P: 3.7 +/- 5.9 atm 0 0.0% V: 293100 +/- 1200 Ang^3 0 0.0% rho: 1.2427 +/- 0.0046 g/mL 0 0.0% Etotal: -1948700 +/- 3800 kJ/mol 0 0.0% a: 80.5 +/- 0.1 Ang 0 0.0% b: 78.05 +/- 0.1 Ang 0 0.0% c: 46.649 +/- 0.061 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 90.00022 +/- 0 degree 0 0.0% Epot: -2019600 +/- 3100 kJ/mol 0 0.0% Ekin: 70940 +/- 690 kJ/mol 0 0.0% Evdw: 265510 +/- 550 kJ/mol 0 0.0% Ecoul: -2287200 +/- 3600 kJ/mol 0 0.0% Sxx: -4 +/- 19 atm 0 0.0% Syy: 2 +/- 22 atm 0 0.0% Szz: -10 +/- 22 atm 0 0.0% Syz: -9 +/- 12 atm 0 0.0% Sxz: 3 +/- 23 atm 0 0.0% Sxy: -14 +/- 23 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: 298.186 +/- 0.058 K 0 0.0% P: -1 +/- 27 atm 0 0.0% V: 292483 +/- 0 Ang^3 0 0.0% rho: 1.24516 +/- 0 g/mL 0 0.0% Etotal: -1951040 +/- 170 kJ/mol 0 0.0% Epot: -2021690 +/- 170 kJ/mol 0 0.0% Ekin: 70644 +/- 14 kJ/mol 0 0.0% Evdw: 265900 +/- 180 kJ/mol 0 0.0% Ecoul: -2289540 +/- 250 kJ/mol 1000 10.0% Sxx: 4 +/- 34 atm 0 0.0% Syy: -22 +/- 36 atm 0 0.0% Szz: 22 +/- 42 atm 0 0.0% Syz: 5 +/- 23 atm 0 0.0% Sxz: 6 +/- 18 atm 0 0.0% Sxy: 1 +/- 15 atm 1000 10.0% Surface_Tension: -7.4 +/- 8.8 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 46.62 Angstroms (and the x and y directions are 80.45 and 77.99 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sat 01 July 2023 at 16:00:49 CST after 6181 s (1:43:01) Entire job completed on Sat 01 July 2023 at 16:00:49 CST after 6181 s (1:43:01) and running 1 tasks.