[Fri Jul 07 11:17:02 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/283/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/dir0/283/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 10 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/dir0/283/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 10 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 43 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 43 Initial Fmax: 52096.8 kJ/mol/Ang Fmax: 103786.5 kJ/mol/Ang Initial Frms: 3430.3 kJ/mol/Ang Frms: 1609.6 kJ/mol/Ang P: 7423.2 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -6177.6 atm Syy: -7585.2 atm Szz: -8506.9 atm Syz: 144.2 atm Sxz: 1115.5 atm Sxy: 113.7 atm Initial Epot: 947213.7 kJ/mol Epot: -576474.2 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 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: 298.481 +/- 0.068 K 0 0.0% P: 460 +/- 740 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -631000 +/- 12000 kJ/mol 0 0.0% Epot: -655000 +/- 12000 kJ/mol 0 0.0% Ekin: 23571.3 +/- 5.3 kJ/mol 0 0.0% Evdw: 90170 +/- 140 kJ/mol 1000 10.0% Ecoul: -746000 +/- 12000 kJ/mol 0 0.0% Sxx: -20 +/- 670 atm 0 0.0% Syy: 420 +/- 980 atm 0 0.0% Szz: -1780 +/- 620 atm 0 0.0% Syz: -870 +/- 170 atm 2000 20.0% Sxz: 1050 +/- 300 atm 0 0.0% Sxy: 160 +/- 170 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: 298.439 +/- 0.078 K 0 0.0% P: 1570 +/- 500 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -610100 +/- 7600 kJ/mol 0 0.0% Epot: -633700 +/- 7600 kJ/mol 0 0.0% Ekin: 23568 +/- 6.2 kJ/mol 0 0.0% Evdw: 90121 +/- 100 kJ/mol 0 0.0% Ecoul: -724500 +/- 7500 kJ/mol 0 0.0% Sxx: -990 +/- 830 atm 0 0.0% Syy: -1490 +/- 390 atm 0 0.0% Szz: -2240 +/- 360 atm 0 0.0% Syz: -580 +/- 190 atm 0 0.0% Sxz: 306 +/- 85 atm 4000 40.0% Sxy: -10 +/- 250 atm 0 0.0% Surface_Tension: 77 +/- 24 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 15.29 Angstroms (and the x and y directions are 79.15 and 76.73 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Fri 07 July 2023 at 17:51:49 CST after 23681 s (6:34:41) Entire job completed on Fri 07 July 2023 at 17:51:49 CST after 23681 s (6:34:41) and running 1 tasks.