[Sat Jul 15 12:34:19 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/337/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/dir0/337/pcff+.frc) Current system formula: K56Na80Li10Mg216S44Cl490O4194H8036 (K28Na40Li5Mg108S22Cl245O2097H4018) 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/dir0/337/pcff+.frc) Current system formula: K56Na80Li10Mg216S44Cl490O4194H8036 (K28Na40Li5Mg108S22Cl245O2097H4018) 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: 11.8 kJ/mol/Ang Initial Frms: 27.0 kJ/mol/Ang Frms: 0.6 kJ/mol/Ang P: -739.9 atm V: 194750.2 Ang^3 rho: 0.8811 g/mL Sxx: 989.9 atm Syy: 927.7 atm Szz: 302.0 atm Syz: -54.6 atm Sxz: 9.8 atm Sxy: -93.3 atm Initial Epot: -856835.5 kJ/mol Epot: -893596.0 kJ/mol a: 49.2255 Ang b: 49.2255 Ang c: 80.3706 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: 11775.5 kJ/mol/Ang Fmax: 67.4 kJ/mol/Ang Initial Frms: 144.3 kJ/mol/Ang Frms: 2.5 kJ/mol/Ang P: -11.0 atm V: 193007.1 Ang^3 rho: 0.8890 g/mL Sxx: 14.9 atm Syy: 11.6 atm Szz: 6.7 atm Syz: -48.5 atm Sxz: 3.2 atm Sxy: -98.1 atm Initial Epot: -893596.0 kJ/mol Epot: -893683.1 kJ/mol a: 48.9176 Ang b: 48.9595 Ang c: 80.5881 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: 298.176 +/- 0.062 K 0 0.0% P: -422.3 +/- 8 atm 0 0.0% V: 193007 +/- 0 Ang^3 0 0.0% rho: 0.889023 +/- 0 g/mL 0 0.0% Etotal: -802210 +/- 120 kJ/mol 0 0.0% Epot: -836070 +/- 130 kJ/mol 0 0.0% Ekin: 33866.8 +/- 7.1 kJ/mol 0 0.0% Evdw: 110686 +/- 55 kJ/mol 1000 10.0% Ecoul: -947423 +/- 74 kJ/mol 0 0.0% Sxx: 483 +/- 13 atm 0 0.0% Syy: 476 +/- 14 atm 0 0.0% Szz: 308.4 +/- 4.6 atm 0 0.0% Syz: 1.7 +/- 2.7 atm 0 0.0% Sxz: 0.4 +/- 2.2 atm 0 0.0% Sxy: 1.4 +/- 5.4 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: 298.161 +/- 0.042 K 0 0.0% P: -426 +/- 10 atm 0 0.0% V: 193007 +/- 0 Ang^3 0 0.0% rho: 0.889023 +/- 0 g/mL 0 0.0% Etotal: -802413 +/- 59 kJ/mol 0 0.0% Epot: -836278 +/- 59 kJ/mol 0 0.0% Ekin: 33865 +/- 4.8 kJ/mol 0 0.0% Evdw: 110556 +/- 39 kJ/mol 0 0.0% Ecoul: -947469 +/- 75 kJ/mol 0 0.0% Sxx: 482 +/- 18 atm 0 0.0% Syy: 484 +/- 16 atm 0 0.0% Szz: 312.3 +/- 4.7 atm 0 0.0% Syz: 0.1 +/- 3.6 atm 0 0.0% Sxz: 0.4 +/- 3.8 atm 0 0.0% Sxy: -1.3 +/- 5.4 atm 0 0.0% Surface_Tension: 69.8 +/- 7.3 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 80.59 Angstroms (and the x and y directions are 48.92 and 48.96 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sun 16 July 2023 at 05:46:08 CST after 61903 s (17:11:43) Entire job completed on Sun 16 July 2023 at 05:46:08 CST after 61903 s (17:11:43) and running 1 tasks.