[Thu Aug 31 15:51:21 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/483/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/dir0/483/pcff+.frc) Current system formula: K28Na40Li5Mg108S22Cl245O2097H4018 (K28Na40Li5Mg108S22Cl245O2097H4018) 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 3 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/dir0/483/pcff+.frc) Current system formula: K28Na40Li5Mg108S22Cl245O2097H4018 (K28Na40Li5Mg108S22Cl245O2097H4018) 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: 362.1 kJ/mol/Ang Fmax: 2.6 kJ/mol/Ang Initial Frms: 135.4 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -1505.5 atm V: 140334.4 Ang^3 rho: 0.6114 g/mL Sxx: 2221.4 atm Syy: 2222.9 atm Szz: 72.1 atm Syz: -8.6 atm Sxz: -4.8 atm Sxy: -36.3 atm Initial Epot: -408308.7 kJ/mol Epot: -447636.8 kJ/mol a: 40.6324 Ang b: 40.6324 Ang c: 85.0000 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 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: 298.245 +/- 0.091 K 0 0.0% P: -195.3 +/- 4.6 atm 0 0.0% V: 140334 +/- 0 Ang^3 0 0.0% rho: 0.611353 +/- 0 g/mL 0 0.0% Etotal: -400303 +/- 53 kJ/mol 0 0.0% Epot: -417239 +/- 52 kJ/mol 0 0.0% Ekin: 16935.4 +/- 5.1 kJ/mol 0 0.0% Evdw: 55255 +/- 33 kJ/mol 0 0.0% Ecoul: -472857 +/- 77 kJ/mol 0 0.0% Sxx: 250.7 +/- 8.4 atm 0 0.0% Syy: 255 +/- 9.2 atm 0 0.0% Szz: 80.1 +/- 3.5 atm 0 0.0% Syz: -1.4 +/- 3.1 atm 0 0.0% Sxz: 0.9 +/- 2.6 atm 0 0.0% Sxy: 2 +/- 5.8 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: 298.2 +/- 0.076 K 0 0.0% P: -189.1 +/- 4.9 atm 0 0.0% V: 140334 +/- 0 Ang^3 0 0.0% rho: 0.611353 +/- 0 g/mL 0 0.0% Etotal: -400405 +/- 59 kJ/mol 0 0.0% Epot: -417338 +/- 62 kJ/mol 0 0.0% Ekin: 16932.9 +/- 4.3 kJ/mol 0 0.0% Evdw: 55271 +/- 15 kJ/mol 0 0.0% Ecoul: -472947 +/- 61 kJ/mol 0 0.0% Sxx: 245 +/- 10 atm 0 0.0% Syy: 247.4 +/- 8.3 atm 0 0.0% Szz: 75.3 +/- 3.9 atm 0 0.0% Syz: -0.1 +/- 2.6 atm 0 0.0% Sxz: 0 +/- 2.3 atm 0 0.0% Sxy: -0.6 +/- 5.7 atm 0 0.0% Surface_Tension: 73.5 +/- 3.8 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 85 Angstroms (and the x and y directions are 40.63 and 40.63 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Fri 01 September 2023 at 20:56:02 CST after 104669 s (29:04:29) Entire job completed on Fri 01 September 2023 at 20:56:02 CST after 104669 s (29:04:29) and running 1 tasks.