[Thu Jul 06 13:43:05 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/270/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/dir0/270/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 12 Angstrom. 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 100 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: 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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/270/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 12 Angstrom. 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 56 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 56 Initial Fmax: 34075.5 kJ/mol/Ang Fmax: 15696.4 kJ/mol/Ang Initial Frms: 1304.3 kJ/mol/Ang Frms: 256.3 kJ/mol/Ang P: 4261.1 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -3304.2 atm Syy: -6329.4 atm Szz: -3149.8 atm Syz: -304.9 atm Sxz: 1608.6 atm Sxy: -1524.5 atm Initial Epot: 415401.6 kJ/mol Epot: -612813.0 kJ/mol a: 79.1497 Ang b: 76.7349 Ang c: 15.2892 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 100 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 100000 fs T: 299.4 +/- 2.6 K 0 0.0% P: -70 +/- 200 atm 3000 30.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -647000 +/- 4600 kJ/mol 2000 20.0% Epot: -670600 +/- 4600 kJ/mol 2000 20.0% Ekin: 23640 +/- 210 kJ/mol 0 0.0% Evdw: 89420 +/- 130 kJ/mol 5000 50.0% Ecoul: -760900 +/- 4500 kJ/mol 2000 20.0% Sxx: -490 +/- 560 atm 1000 10.0% Syy: -560 +/- 430 atm 2000 20.0% Szz: 830 +/- 260 atm 3000 30.0% Syz: -280 +/- 240 atm 0 0.0% Sxz: -860 +/- 210 atm 2000 20.0% Sxy: 90 +/- 350 atm 0 0.0% Stage 2.5: 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: 298.406 +/- 0.086 K 0 0.0% P: 120 +/- 350 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -636500 +/- 5500 kJ/mol 0 0.0% Epot: -660100 +/- 5500 kJ/mol 0 0.0% Ekin: 23565.4 +/- 6.8 kJ/mol 0 0.0% Evdw: 89010 +/- 260 kJ/mol 0 0.0% Ecoul: -749700 +/- 5500 kJ/mol 0 0.0% Sxx: -400 +/- 510 atm 0 0.0% Syy: -880 +/- 270 atm 0 0.0% Szz: 920 +/- 540 atm 0 0.0% Syz: -560 +/- 200 atm 0 0.0% Sxz: 350 +/- 190 atm 1000 10.0% Sxy: 240 +/- 200 atm 0 0.0% Surface_Tension: -127 +/- 22 mN/m 1000 10.0% 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 15.29 Angstroms (and the x and y directions are 79.15 and 76.73 Angstroms respectively). LAMMPS stage successfully completed on 16 core(s) on Thu 06 July 2023 at 19:16:14 CST after 19981 s (5:33:01) Entire job completed on Thu 06 July 2023 at 19:16:14 CST after 19981 s (5:33:01) and running 1 tasks.