[Wed Jul 05 09:41:19 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/248/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/dir0/248/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 9.5 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/dir0/248/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 9.5 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 44 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 44 Initial Fmax: 50084.9 kJ/mol/Ang Fmax: 5973.2 kJ/mol/Ang Initial Frms: 3010.8 kJ/mol/Ang Frms: 110.2 kJ/mol/Ang P: 8383.7 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -7645.9 atm Syy: -8488.5 atm Szz: -9016.8 atm Syz: 490.1 atm Sxz: 444.1 atm Sxy: 587.8 atm Initial Epot: 932851.6 kJ/mol Epot: -582833.3 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: 298.9 +/- 1.8 K 0 0.0% P: 2810 +/- 100 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -652410 +/- 910 kJ/mol 0 0.0% Epot: -676010 +/- 760 kJ/mol 0 0.0% Ekin: 23610 +/- 140 kJ/mol 0 0.0% Evdw: 93525 +/- 88 kJ/mol 0 0.0% Ecoul: -770180 +/- 780 kJ/mol 0 0.0% Sxx: -2800 +/- 93 atm 0 0.0% Syy: -2810 +/- 110 atm 0 0.0% Szz: -2810 +/- 130 atm 0 0.0% Syz: -2 +/- 31 atm 0 0.0% Sxz: -3 +/- 26 atm 0 0.0% Sxy: 12 +/- 43 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: 298.15 +/- 0.17 K 0 0.0% P: 2785 +/- 41 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -652999 +/- 92 kJ/mol 0 0.0% Epot: -676544 +/- 89 kJ/mol 0 0.0% Ekin: 23545 +/- 13 kJ/mol 0 0.0% Evdw: 93538 +/- 82 kJ/mol 0 0.0% Ecoul: -770710 +/- 110 kJ/mol 0 0.0% Sxx: -2794 +/- 65 atm 0 0.0% Syy: -2819 +/- 93 atm 0 0.0% Szz: -2741 +/- 48 atm 0 0.0% Syz: 23 +/- 40 atm 1000 10.0% Sxz: -7 +/- 37 atm 0 0.0% Sxy: -15 +/- 30 atm 0 0.0% Surface_Tension: -5.1 +/- 4.4 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 10:13:39 CST after 1934 s (0:32:14) Entire job completed on Wed 05 July 2023 at 10:13:39 CST after 1934 s (0:32:14) and running 1 tasks.