[Mon Jul 17 10:13:57 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/350/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/dir0/350/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/dir0/350/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: 224.9 kJ/mol/Ang Fmax: 14.1 kJ/mol/Ang Initial Frms: 40.7 kJ/mol/Ang Frms: 0.7 kJ/mol/Ang P: -173.4 atm V: 132862.1 Ang^3 rho: 0.9138 g/mL Sxx: 100.3 atm Syy: -52.9 atm Szz: 472.9 atm Syz: -35.8 atm Sxz: 1.0 atm Sxy: 107.7 atm Initial Epot: -674687.3 kJ/mol Epot: -709034.9 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: 3841.9 kJ/mol/Ang Fmax: 19.9 kJ/mol/Ang Initial Frms: 41.4 kJ/mol/Ang Frms: 2.6 kJ/mol/Ang P: -13.9 atm V: 132488.0 Ang^3 rho: 0.9163 g/mL Sxx: 7.7 atm Syy: 11.9 atm Szz: 22.0 atm Syz: -27.4 atm Sxz: -6.2 atm Sxy: 118.6 atm Initial Epot: -709034.9 kJ/mol Epot: -709093.0 kJ/mol a: 40.0238 Ang b: 40.1230 Ang c: 82.5020 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: 298.236 +/- 0.063 K 0 0.0% P: -445.2 +/- 7.1 atm 0 0.0% V: 132488 +/- 0 Ang^3 0 0.0% rho: 0.916347 +/- 0 g/mL 0 0.0% Etotal: -648520 +/- 130 kJ/mol 0 0.0% Epot: -672070 +/- 130 kJ/mol 0 0.0% Ekin: 23551.9 +/- 5 kJ/mol 0 0.0% Evdw: 87938 +/- 21 kJ/mol 0 0.0% Ecoul: -760490 +/- 120 kJ/mol 0 0.0% Sxx: 502 +/- 12 atm 0 0.0% Syy: 506 +/- 12 atm 0 0.0% Szz: 327 +/- 7.6 atm 0 0.0% Syz: -1.1 +/- 2.6 atm 0 0.0% Sxz: -2.3 +/- 3.1 atm 0 0.0% Sxy: 2.9 +/- 7.5 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: 298.173 +/- 0.058 K 0 0.0% P: -436 +/- 14 atm 0 0.0% V: 132488 +/- 0 Ang^3 0 0.0% rho: 0.916347 +/- 0 g/mL 0 0.0% Etotal: -648600 +/- 39 kJ/mol 0 0.0% Epot: -672147 +/- 40 kJ/mol 0 0.0% Ekin: 23546.9 +/- 4.6 kJ/mol 0 0.0% Evdw: 87947 +/- 24 kJ/mol 0 0.0% Ecoul: -760548 +/- 46 kJ/mol 0 0.0% Sxx: 480 +/- 26 atm 0 0.0% Syy: 502 +/- 20 atm 0 0.0% Szz: 326.2 +/- 4.2 atm 0 0.0% Syz: 1.7 +/- 3.2 atm 0 0.0% Sxz: 2.5 +/- 5.4 atm 0 0.0% Sxy: 2.8 +/- 9.3 atm 1000 10.0% Surface_Tension: 68.9 +/- 9.2 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 82.5 Angstroms (and the x and y directions are 40.02 and 40.12 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Mon 17 July 2023 at 23:02:18 CST after 46095 s (12:48:15) Entire job completed on Mon 17 July 2023 at 23:02:18 CST after 46095 s (12:48:15) and running 1 tasks.