[Sun Jun 25 14:38:20 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/94/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.15 K P = 1 atm Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/94/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 298.15 K Stage 2.4: NPT integration for 5 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.15 K Stage 2.5: NVT integration for 10 ns with a timestep of 1 fs T is 298.15 K Stage 2.6: Surface tension calculation using NVT integration for 5 ns with a timestep of 1 fs, T is 298.15 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.15 K P = 1 atm Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/94/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 298.15 K Stage 2.4: NPT integration for 5 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.15 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.173 +/- 0.07 K 0 0.0% P: 3.2 +/- 2.9 atm 0 0.0% V: 292597 +/- 87 Ang^3 0 0.0% rho: 1.24468 +/- 0.00036 g/mL 0 0.0% Etotal: -1951610 +/- 430 kJ/mol 0 0.0% a: 80.4577 +/- 0.0079 Ang 0 0.0% b: 78.003 +/- 0.0077 Ang 0 0.0% c: 46.6219 +/- 0.0046 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: -2022250 +/- 420 kJ/mol 0 0.0% Ekin: 70641 +/- 17 kJ/mol 0 0.0% Evdw: 265981 +/- 69 kJ/mol 0 0.0% Ecoul: -2289810 +/- 360 kJ/mol 0 0.0% Sxx: 0.4 +/- 4.6 atm 0 0.0% Syy: -2.2 +/- 9.3 atm 0 0.0% Szz: -7.7 +/- 7.2 atm 0 0.0% Syz: -0.7 +/- 5.5 atm 0 0.0% Sxz: 0.9 +/- 7 atm 0 0.0% Sxy: 2.1 +/- 5.8 atm 0 0.0% Stage 2.5: NVT integration for 10 ns with a timestep of 1 fs T is 298.15 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000000.0 fs T: 298.162 +/- 0.04 K 0 0.0% P: 42.5 +/- 7.5 atm 0 0.0% V: 292265 +/- 0 Ang^3 0 0.0% rho: 1.24609 +/- 0 g/mL 0 0.0% Etotal: -1952370 +/- 90 kJ/mol 0 0.0% Epot: -2023009 +/- 91 kJ/mol 0 0.0% Ekin: 70638.4 +/- 9.5 kJ/mol 0 0.0% Evdw: 266194 +/- 57 kJ/mol 0 0.0% Ecoul: -2290563 +/- 82 kJ/mol 0 0.0% Sxx: -38.1 +/- 8.5 atm 0 0.0% Syy: -46.6 +/- 8.9 atm 0 0.0% Szz: -43 +/- 11 atm 0 0.0% Syz: -2.3 +/- 5.9 atm 0 0.0% Sxz: 0.7 +/- 5 atm 0 0.0% Sxy: 1.8 +/- 4.8 atm 0 0.0% Stage 2.6: Surface tension calculation using NVT integration for 5 ns with a timestep of 1 fs, T is 298.15 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.16 +/- 0.031 K 0 0.0% P: 48 +/- 14 atm 0 0.0% V: 292265 +/- 0 Ang^3 0 0.0% rho: 1.24609 +/- 0 g/mL 0 0.0% Etotal: -1952549 +/- 65 kJ/mol 0 0.0% Epot: -2023187 +/- 65 kJ/mol 0 0.0% Ekin: 70637.9 +/- 7.3 kJ/mol 0 0.0% Evdw: 266233 +/- 79 kJ/mol 0 0.0% Ecoul: -2290748 +/- 85 kJ/mol 0 0.0% Sxx: -47 +/- 13 atm 0 0.0% Syy: -51 +/- 15 atm 0 0.0% Szz: -45 +/- 20 atm 0 0.0% Syz: 2.7 +/- 4.4 atm 0 0.0% Sxz: -0.6 +/- 5.3 atm 0 0.0% Sxy: 1.3 +/- 5.5 atm 0 0.0% Surface_Tension: -1 +/- 3.4 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 46.6 Angstroms (and the x and y directions are 80.43 and 77.97 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Thu 29 June 2023 at 01:04:49 CST after 296782 s (82:26:22) Entire job completed on Thu 29 June 2023 at 01:04:49 CST after 296782 s (82:26:22) and running 1 tasks.