[Sun Jul 16 12:21:10 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/343/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/dir0/343/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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: Minimize using conjugate gradients and linesearch fast Relaxing the cell anisotropically with yz, xz, xy fixed and pressures of 1.0, 1.0, 1.0 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 2.4: Set the velocities for 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/dir0/343/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 133.3 kJ/mol/Ang Fmax: 9.6 kJ/mol/Ang Initial Frms: 29.1 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: -377.1 atm V: 132862.0 Ang^3 rho: 0.9138 g/mL Sxx: 422.0 atm Syy: 368.7 atm Szz: 340.6 atm Syz: 33.8 atm Sxz: 61.5 atm Sxy: -129.8 atm Initial Epot: -683396.9 kJ/mol Epot: -711255.5 kJ/mol a: 40.0000 Ang b: 40.0000 Ang c: 83.0388 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: Minimize using conjugate gradients and linesearch fast Relaxing the cell anisotropically with yz, xz, xy fixed and pressures of 1.0, 1.0, 1.0 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 The minimization finished after 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 3429.3 kJ/mol/Ang Fmax: 3.6 kJ/mol/Ang Initial Frms: 55.9 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: 0.6 atm V: 132115.2 Ang^3 rho: 0.9189 g/mL Sxx: -0.7 atm Syy: -0.4 atm Szz: -0.6 atm Syz: 32.1 atm Sxz: 46.7 atm Sxy: -128.1 atm Initial Epot: -711255.6 kJ/mol Epot: -711281.1 kJ/mol a: 39.9212 Ang b: 39.9485 Ang c: 82.8416 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 2.4: Set the velocities for 298.2 K 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: 298.154 +/- 0.052 K 0 0.0% P: -443 +/- 11 atm 0 0.0% V: 132115 +/- 0 Ang^3 0 0.0% rho: 0.918933 +/- 0 g/mL 0 0.0% Etotal: -648730 +/- 110 kJ/mol 1000 10.0% Epot: -672280 +/- 110 kJ/mol 1000 10.0% Ekin: 23545.5 +/- 4.1 kJ/mol 0 0.0% Evdw: 88218 +/- 39 kJ/mol 1000 10.0% Ecoul: -761030 +/- 110 kJ/mol 1000 10.0% Sxx: 490 +/- 17 atm 0 0.0% Syy: 512 +/- 17 atm 0 0.0% Szz: 326.7 +/- 7.9 atm 0 0.0% Syz: 1.6 +/- 2.5 atm 0 0.0% Sxz: -2 +/- 3.2 atm 0 0.0% Sxy: 3 +/- 10 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: 298.204 +/- 0.05 K 0 0.0% P: -442.8 +/- 9.6 atm 0 0.0% V: 132115 +/- 0 Ang^3 0 0.0% rho: 0.918933 +/- 0 g/mL 0 0.0% Etotal: -648848 +/- 41 kJ/mol 0 0.0% Epot: -672397 +/- 42 kJ/mol 0 0.0% Ekin: 23549.4 +/- 3.9 kJ/mol 0 0.0% Evdw: 88258 +/- 26 kJ/mol 0 0.0% Ecoul: -761156 +/- 60 kJ/mol 0 0.0% Sxx: 487 +/- 14 atm 0 0.0% Syy: 515 +/- 19 atm 0 0.0% Szz: 326.3 +/- 4.4 atm 0 0.0% Syz: -2.2 +/- 3.2 atm 0 0.0% Sxz: 2.6 +/- 3 atm 0 0.0% Sxy: 0 +/- 11 atm 1000 10.0% Surface_Tension: 73.4 +/- 5.7 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 82.84 Angstroms (and the x and y directions are 39.92 and 39.95 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Mon 17 July 2023 at 01:07:15 CST after 45959 s (12:45:59) Entire job completed on Mon 17 July 2023 at 01:07:15 CST after 45959 s (12:45:59) and running 1 tasks.