[Mon Jul 10 19:00:39 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/294/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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/294/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 15 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 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Stage 2.6: 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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/294/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 15 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 61 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 61 Initial Fmax: 18727.6 kJ/mol/Ang Fmax: 31495.5 kJ/mol/Ang Initial Frms: 1179.1 kJ/mol/Ang Frms: 508.2 kJ/mol/Ang P: 1780.8 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -2682.4 atm Syy: -1865.1 atm Szz: -794.8 atm Syz: -1098.8 atm Sxz: 37.2 atm Sxy: 527.8 atm Initial Epot: 377118.2 kJ/mol Epot: -643171.9 kJ/mol a: 45.2837 Ang b: 45.2837 Ang c: 45.2837 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 2 ns 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: 2000000.0 fs T: 298.224 +/- 0.067 K 0 0.0% P: -8.9 +/- 8.2 atm 0 0.0% V: 97520 +/- 40 Ang^3 0 0.0% rho: 1.24494 +/- 0.0005 g/mL 0 0.0% Etotal: -651160 +/- 160 kJ/mol 0 0.0% a: 46.0289 +/- 0.0062 Ang 0 0.0% b: 46.0289 +/- 0.0062 Ang 0 0.0% c: 46.0289 +/- 0.0062 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: -674710 +/- 160 kJ/mol 0 0.0% Ekin: 23551 +/- 5.3 kJ/mol 0 0.0% Evdw: 88873 +/- 27 kJ/mol 0 0.0% Ecoul: -764150 +/- 140 kJ/mol 0 0.0% Sxx: 10 +/- 16 atm 0 0.0% Syy: 6 +/- 23 atm 0 0.0% Szz: 11 +/- 19 atm 0 0.0% Syz: 14 +/- 10 atm 0 0.0% Sxz: -10 +/- 13 atm 0 0.0% Sxy: -2 +/- 18 atm 0 0.0% Stage 2.5: 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: 298.208 +/- 0.072 K 0 0.0% P: 33 +/- 12 atm 0 0.0% V: 97473.2 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.24552 +/- 0 g/mL 0 0.0% Etotal: -651516 +/- 45 kJ/mol 0 0.0% Epot: -675066 +/- 48 kJ/mol 0 0.0% Ekin: 23549.7 +/- 5.7 kJ/mol 0 0.0% Evdw: 89040 +/- 32 kJ/mol 0 0.0% Ecoul: -764582 +/- 60 kJ/mol 0 0.0% Sxx: -25 +/- 25 atm 0 0.0% Syy: -43 +/- 16 atm 0 0.0% Szz: -30 +/- 16 atm 0 0.0% Syz: -1 +/- 14 atm 0 0.0% Sxz: -2 +/- 10 atm 0 0.0% Sxy: -0.8 +/- 9.2 atm 0 0.0% Stage 2.6: 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: 298.262 +/- 0.064 K 0 0.0% P: 7 +/- 27 atm 0 0.0% V: 97473.2 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.24552 +/- 0 g/mL 0 0.0% Etotal: -651579 +/- 39 kJ/mol 0 0.0% Epot: -675133 +/- 39 kJ/mol 0 0.0% Ekin: 23554 +/- 5.1 kJ/mol 0 0.0% Evdw: 89005 +/- 45 kJ/mol 0 0.0% Ecoul: -764588 +/- 64 kJ/mol 0 0.0% Sxx: -11 +/- 27 atm 0 0.0% Syy: 7 +/- 33 atm 0 0.0% Szz: -18 +/- 39 atm 0 0.0% Syz: 3.3 +/- 9.9 atm 0 0.0% Sxz: 9 +/- 12 atm 0 0.0% Sxy: -4 +/- 14 atm 0 0.0% Surface_Tension: 3.7 +/- 6.6 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 46.02 Angstroms (and the x and y directions are 46.02 and 46.02 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Tue 11 July 2023 at 23:15:47 CST after 101702 s (28:15:02) Entire job completed on Tue 11 July 2023 at 23:15:47 CST after 101702 s (28:15:02) and running 1 tasks.