[Wed Jul 05 09:09:48 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/244/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/dir0/244/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 200 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 200 ps 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/dir0/244/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 35 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 35 Initial Fmax: 34196.1 kJ/mol/Ang Fmax: 21848.3 kJ/mol/Ang Initial Frms: 1304.3 kJ/mol/Ang Frms: 402.4 kJ/mol/Ang P: 18550.7 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -17979.0 atm Syy: -21392.7 atm Szz: -16280.3 atm Syz: 1103.1 atm Sxz: 1643.7 atm Sxy: -38.5 atm Initial Epot: 355749.0 kJ/mol Epot: -510590.8 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 200 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 299.8 +/- 2.8 K 0 0.0% P: 1250 +/- 280 atm 1000 10.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -608400 +/- 3900 kJ/mol 0 0.0% Epot: -632100 +/- 3900 kJ/mol 0 0.0% Ekin: 23670 +/- 220 kJ/mol 0 0.0% Evdw: 88560 +/- 160 kJ/mol 3000 30.0% Ecoul: -721600 +/- 3800 kJ/mol 0 0.0% Sxx: -350 +/- 340 atm 3000 30.0% Syy: -1720 +/- 310 atm 0 0.0% Szz: -1640 +/- 500 atm 0 0.0% Syz: -310 +/- 230 atm 0 0.0% Sxz: 1410 +/- 400 atm 4000 40.0% Sxy: 670 +/- 290 atm 0 0.0% Stage 2.5: Surface tension calculation using NVT integration for 200 ps with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 298.394 +/- 0.096 K 0 0.0% P: 620 +/- 150 atm 2000 20.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -615300 +/- 2200 kJ/mol 2000 20.0% Epot: -638900 +/- 2200 kJ/mol 2000 20.0% Ekin: 23564.4 +/- 7.6 kJ/mol 0 0.0% Evdw: 88330 +/- 160 kJ/mol 0 0.0% Ecoul: -728000 +/- 2200 kJ/mol 2000 20.0% Sxx: 400 +/- 210 atm 1000 10.0% Syy: -800 +/- 130 atm 2000 20.0% Szz: -1600 +/- 230 atm 0 0.0% Syz: -534 +/- 79 atm 0 0.0% Sxz: 1450 +/- 210 atm 3000 30.0% Sxy: 410 +/- 76 atm 0 0.0% Surface_Tension: 99 +/- 17 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 Wed 05 July 2023 at 09:29:57 CST after 1203 s (0:20:03) Entire job completed on Wed 05 July 2023 at 09:29:57 CST after 1203 s (0:20:03) and running 1 tasks.