[Wed Jul 12 18:42:57 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/317/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/dir0/317/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. LAMMPS initialized for layer perpendicular to Z. 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/dir0/317/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. LAMMPS initialized for layer perpendicular to Z. 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: 100.1 kJ/mol/Ang Fmax: 80.8 kJ/mol/Ang Initial Frms: 10.0 kJ/mol/Ang Frms: 7.7 kJ/mol/Ang P: 3975.8 atm V: 83832.9 Ang^3 rho: 1.4482 g/mL Sxx: -2535.7 atm Syy: -2877.4 atm Szz: -6514.2 atm Syz: -629.3 atm Sxz: -257.7 atm Sxy: -588.1 atm Initial Epot: -625859.2 kJ/mol Epot: -631545.4 kJ/mol a: 40.0000 Ang b: 40.0000 Ang c: 52.3956 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: 298.485 +/- 0.057 K 0 0.0% P: 2440 +/- 180 atm 0 0.0% V: 97740 +/- 510 Ang^3 0 0.0% rho: 1.2423 +/- 0.0064 g/mL 0 0.0% Etotal: -632500 +/- 2500 kJ/mol 3000 30.0% Epot: -656000 +/- 2500 kJ/mol 3000 30.0% Ekin: 23571.7 +/- 4.5 kJ/mol 0 0.0% Evdw: 94090 +/- 230 kJ/mol 6000 60.0% Ecoul: -750200 +/- 1900 kJ/mol 4000 40.0% Sxx: -3580 +/- 270 atm 0 0.0% Syy: -3720 +/- 360 atm 0 0.0% Szz: -2 +/- 24 atm 0 0.0% Syz: 4 +/- 16 atm 0 0.0% Sxz: 3 +/- 16 atm 0 0.0% Sxy: -440 +/- 210 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: 298.491 +/- 0.076 K 0 0.0% P: 1632 +/- 98 atm 0 0.0% V: 98600 +/- 540 Ang^3 0 0.0% rho: 1.2315 +/- 0.0067 g/mL 0 0.0% Etotal: -636300 +/- 1400 kJ/mol 0 0.0% Epot: -659900 +/- 1400 kJ/mol 0 0.0% Ekin: 23572.1 +/- 6 kJ/mol 0 0.0% Evdw: 93560 +/- 110 kJ/mol 0 0.0% Ecoul: -754200 +/- 1400 kJ/mol 0 0.0% Sxx: -2310 +/- 490 atm 0 0.0% Syy: -2590 +/- 310 atm 0 0.0% Szz: -3 +/- 20 atm 0 0.0% Syz: -1 +/- 14 atm 0 0.0% Sxz: 9 +/- 10 atm 0 0.0% Sxy: -951 +/- 77 atm 3000 30.0% Surface_Tension: -763 +/- 46 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 62.19 Angstroms (and the x and y directions are 40 and 40 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Thu 13 July 2023 at 01:37:18 CST after 24855 s (6:54:15) Entire job completed on Thu 13 July 2023 at 01:37:18 CST after 24855 s (6:54:15) and running 1 tasks.