[Fri Jul 07 18:50:54 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/285/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/dir0/285/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 9.5 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 5 ns 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/dir0/285/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 9.5 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 52 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 52 Initial Fmax: 18509.3 kJ/mol/Ang Fmax: 21174.1 kJ/mol/Ang Initial Frms: 1172.0 kJ/mol/Ang Frms: 385.4 kJ/mol/Ang P: 9042.9 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -8727.8 atm Syy: -11356.1 atm Szz: -7044.8 atm Syz: -803.8 atm Sxz: 225.6 atm Sxy: 1014.3 atm Initial Epot: 400743.8 kJ/mol Epot: -583562.9 kJ/mol a: 45.2837 Ang b: 45.2837 Ang c: 45.2837 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: 298.52 +/- 0.084 K 0 0.0% P: -1790 +/- 290 atm 2000 20.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -653200 +/- 5700 kJ/mol 0 0.0% Epot: -676700 +/- 5700 kJ/mol 0 0.0% Ekin: 23574.4 +/- 6.6 kJ/mol 0 0.0% Evdw: 88560 +/- 180 kJ/mol 1000 10.0% Ecoul: -766100 +/- 5500 kJ/mol 0 0.0% Sxx: 2720 +/- 220 atm 2000 20.0% Syy: 1560 +/- 380 atm 0 0.0% Szz: 940 +/- 480 atm 2000 20.0% Syz: -140 +/- 160 atm 0 0.0% Sxz: 250 +/- 150 atm 0 0.0% Sxy: 0 +/- 200 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: 298.464 +/- 0.09 K 0 0.0% P: -1900 +/- 210 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -656000 +/- 3600 kJ/mol 0 0.0% Epot: -679600 +/- 3600 kJ/mol 0 0.0% Ekin: 23570 +/- 7.1 kJ/mol 0 0.0% Evdw: 88384 +/- 61 kJ/mol 1000 10.0% Ecoul: -768600 +/- 3600 kJ/mol 0 0.0% Sxx: 3470 +/- 430 atm 0 0.0% Syy: 1550 +/- 130 atm 0 0.0% Szz: 680 +/- 250 atm 0 0.0% Syz: -271 +/- 88 atm 0 0.0% Sxz: 220 +/- 280 atm 0 0.0% Sxy: -160 +/- 120 atm 2000 20.0% Surface_Tension: 421 +/- 69 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 45.28 Angstroms (and the x and y directions are 45.28 and 45.28 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sat 08 July 2023 at 01:13:33 CST after 22953 s (6:22:33) Entire job completed on Sat 08 July 2023 at 01:13:33 CST after 22953 s (6:22:33) and running 1 tasks.