[Wed Jul 05 13:53:27 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/250/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/dir0/250/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 15 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. 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/dir0/250/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 15 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. 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 29 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 29 Initial Fmax: 52944.6 kJ/mol/Ang Fmax: 19323.7 kJ/mol/Ang Initial Frms: 3355.5 kJ/mol/Ang Frms: 392.6 kJ/mol/Ang P: 10020.2 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -7563.9 atm Syy: -10113.4 atm Szz: -12383.2 atm Syz: -29.9 atm Sxz: 310.5 atm Sxy: -1708.8 atm Initial Epot: 964461.9 kJ/mol Epot: -562570.8 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 200 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 299.1 +/- 2.1 K 0 0.0% P: 2820 +/- 120 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -652150 +/- 920 kJ/mol 0 0.0% Epot: -675770 +/- 760 kJ/mol 0 0.0% Ekin: 23620 +/- 160 kJ/mol 0 0.0% Evdw: 93455 +/- 84 kJ/mol 0 0.0% Ecoul: -769890 +/- 740 kJ/mol 0 0.0% Sxx: -2850 +/- 160 atm 0 0.0% Syy: -2850 +/- 110 atm 0 0.0% Szz: -2760 +/- 110 atm 0 0.0% Syz: 4 +/- 27 atm 0 0.0% Sxz: 11 +/- 34 atm 0 0.0% Sxy: 14 +/- 31 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: 298.2 +/- 0.15 K 0 0.0% P: 2795 +/- 37 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -652860 +/- 140 kJ/mol 0 0.0% Epot: -676410 +/- 140 kJ/mol 0 0.0% Ekin: 23549 +/- 12 kJ/mol 0 0.0% Evdw: 93526 +/- 94 kJ/mol 0 0.0% Ecoul: -770570 +/- 190 kJ/mol 0 0.0% Sxx: -2833 +/- 50 atm 0 0.0% Syy: -2780 +/- 57 atm 0 0.0% Szz: -2772 +/- 56 atm 0 0.0% Syz: 31 +/- 27 atm 2000 20.0% Sxz: 39 +/- 26 atm 0 0.0% Sxy: -22 +/- 51 atm 0 0.0% Surface_Tension: -7.8 +/- 10 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 Wed 05 July 2023 at 15:13:26 CST after 4792 s (1:19:52) Entire job completed on Wed 05 July 2023 at 15:13:26 CST after 4792 s (1:19:52) and running 1 tasks.