[Wed Jul 19 11:22:16 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/360/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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/360/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: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 1 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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/360/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 823 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 823 Initial Fmax: 254.3 kJ/mol/Ang Fmax: 291.4 kJ/mol/Ang Initial Frms: 45.9 kJ/mol/Ang Frms: 5.8 kJ/mol/Ang P: 31.3 atm V: 185662.1 Ang^3 rho: 0.6539 g/mL Sxx: 9.4 atm Syy: -291.4 atm Szz: 188.3 atm Syz: -38.9 atm Sxz: -81.6 atm Sxy: 135.7 atm Initial Epot: -671421.6 kJ/mol Epot: -708274.9 kJ/mol a: 40.0000 Ang b: 40.0000 Ang c: 116.0388 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: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.167 +/- 0.091 K 0 0.0% P: -258 +/- 15 atm 0 0.0% V: 185662 +/- 0 Ang^3 0 0.0% rho: 0.653903 +/- 0 g/mL 0 0.0% Etotal: -647860 +/- 230 kJ/mol 0 0.0% Epot: -671410 +/- 240 kJ/mol 0 0.0% Ekin: 23546.5 +/- 7.2 kJ/mol 0 0.0% Evdw: 88297 +/- 59 kJ/mol 0 0.0% Ecoul: -760270 +/- 260 kJ/mol 0 0.0% Sxx: 299 +/- 25 atm 0 0.0% Syy: 308 +/- 22 atm 0 0.0% Szz: 166.9 +/- 3.9 atm 0 0.0% Syz: 0.3 +/- 2.3 atm 0 0.0% Sxz: 0.2 +/- 2.9 atm 0 0.0% Sxy: -6 +/- 10 atm 0 0.0% Stage 2.5: Surface tension calculation using NVT integration for 1 ns with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.131 +/- 0.063 K 0 0.0% P: -256.5 +/- 8.5 atm 0 0.0% V: 185662 +/- 0 Ang^3 0 0.0% rho: 0.653903 +/- 0 g/mL 0 0.0% Etotal: -648054 +/- 49 kJ/mol 0 0.0% Epot: -671598 +/- 46 kJ/mol 0 0.0% Ekin: 23543.7 +/- 5 kJ/mol 0 0.0% Evdw: 88268 +/- 32 kJ/mol 0 0.0% Ecoul: -760397 +/- 57 kJ/mol 0 0.0% Sxx: 302 +/- 17 atm 0 0.0% Syy: 302 +/- 13 atm 0 0.0% Szz: 165.1 +/- 3.8 atm 0 0.0% Syz: -0.3 +/- 2.4 atm 0 0.0% Sxz: -1 +/- 2.6 atm 0 0.0% Sxy: 1 +/- 12 atm 0 0.0% Surface_Tension: 80.6 +/- 7.1 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 116 Angstroms (and the x and y directions are 40 and 40 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Wed 19 July 2023 at 15:53:38 CST after 16276 s (4:31:16) Entire job completed on Wed 19 July 2023 at 15:53:38 CST after 16276 s (4:31:16) and running 1 tasks.