[Sun Aug 13 22:19:55 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/420/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/dir0/420/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 12 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 5 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 3 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/dir0/420/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 12 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: 22885.2 kJ/mol/Ang Fmax: 7.2 kJ/mol/Ang Initial Frms: 954.8 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: -1151.4 atm V: 194193.3 Ang^3 rho: 0.6252 g/mL Sxx: 1676.7 atm Syy: 1693.4 atm Szz: 84.0 atm Syz: 10.6 atm Sxz: -10.9 atm Sxy: 155.6 atm Initial Epot: -478649.3 kJ/mol Epot: -712330.5 kJ/mol a: 45.2837 Ang b: 45.2837 Ang c: 94.7000 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 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: 298.188 +/- 0.09 K 0 0.0% P: -186.3 +/- 8.4 atm 0 0.0% V: 194193 +/- 0 Ang^3 0 0.0% rho: 0.625176 +/- 0 g/mL 0 0.0% Etotal: -647645 +/- 75 kJ/mol 1000 10.0% Epot: -671193 +/- 73 kJ/mol 1000 10.0% Ekin: 23548.2 +/- 7.1 kJ/mol 0 0.0% Evdw: 87999 +/- 54 kJ/mol 0 0.0% Ecoul: -759610 +/- 130 kJ/mol 0 0.0% Sxx: 236 +/- 12 atm 0 0.0% Syy: 245 +/- 16 atm 0 0.0% Szz: 78 +/- 4.1 atm 0 0.0% Syz: -0.6 +/- 1.7 atm 0 0.0% Sxz: 0 +/- 3 atm 0 0.0% Sxy: -2.5 +/- 5.6 atm 0 0.0% Stage 2.5: Surface tension calculation using NVT integration for 3 ns with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.201 +/- 0.07 K 0 0.0% P: -184.6 +/- 9.8 atm 0 0.0% V: 194193 +/- 0 Ang^3 0 0.0% rho: 0.625176 +/- 0 g/mL 0 0.0% Etotal: -647765 +/- 63 kJ/mol 0 0.0% Epot: -671314 +/- 60 kJ/mol 0 0.0% Ekin: 23549.2 +/- 5.5 kJ/mol 0 0.0% Evdw: 88005 +/- 55 kJ/mol 0 0.0% Ecoul: -759750 +/- 110 kJ/mol 0 0.0% Sxx: 239 +/- 17 atm 0 0.0% Syy: 237 +/- 14 atm 0 0.0% Szz: 78 +/- 3.5 atm 0 0.0% Syz: -0.5 +/- 2.7 atm 0 0.0% Sxz: 1.4 +/- 2.4 atm 0 0.0% Sxy: 0.2 +/- 9.8 atm 0 0.0% Surface_Tension: 76.7 +/- 6.4 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 94.7 Angstroms (and the x and y directions are 45.28 and 45.28 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Mon 14 August 2023 at 23:47:04 CST after 91623 s (25:27:03) Entire job completed on Mon 14 August 2023 at 23:47:04 CST after 91623 s (25:27:03) and running 1 tasks.