[Thu Jul 13 12:06:23 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/319/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/dir0/319/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 2 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 1 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/dir0/319/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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 194.0 kJ/mol/Ang Fmax: 7.2 kJ/mol/Ang Initial Frms: 39.2 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: 205.4 atm V: 120593.0 Ang^3 rho: 1.0067 g/mL Sxx: -834.8 atm Syy: -515.2 atm Szz: 733.6 atm Syz: -27.5 atm Sxz: -87.9 atm Sxy: -191.3 atm Initial Epot: -675807.2 kJ/mol Epot: -709463.3 kJ/mol a: 40.0000 Ang b: 40.0000 Ang c: 75.3706 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 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: 298.252 +/- 0.083 K 0 0.0% P: -542 +/- 13 atm 0 0.0% V: 120593 +/- 0 Ang^3 0 0.0% rho: 1.00673 +/- 0 g/mL 0 0.0% Etotal: -648920 +/- 160 kJ/mol 0 0.0% Epot: -672480 +/- 160 kJ/mol 0 0.0% Ekin: 23553.2 +/- 6.6 kJ/mol 0 0.0% Evdw: 88334 +/- 44 kJ/mol 0 0.0% Ecoul: -761290 +/- 150 kJ/mol 0 0.0% Sxx: 618 +/- 25 atm 0 0.0% Syy: 612 +/- 19 atm 0 0.0% Szz: 395.8 +/- 7.4 atm 0 0.0% Syz: 2.7 +/- 3.7 atm 0 0.0% Sxz: -0.9 +/- 3.3 atm 0 0.0% Sxy: -3 +/- 12 atm 0 0.0% Stage 2.5: Surface tension calculation using NVT integration for 1 ns with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.23 +/- 0.048 K 0 0.0% P: -523 +/- 16 atm 0 0.0% V: 120593 +/- 0 Ang^3 0 0.0% rho: 1.00673 +/- 0 g/mL 0 0.0% Etotal: -649118 +/- 64 kJ/mol 0 0.0% Epot: -672670 +/- 66 kJ/mol 0 0.0% Ekin: 23551.5 +/- 3.8 kJ/mol 0 0.0% Evdw: 88345 +/- 51 kJ/mol 0 0.0% Ecoul: -761460 +/- 110 kJ/mol 0 0.0% Sxx: 572 +/- 28 atm 0 0.0% Syy: 601 +/- 32 atm 0 0.0% Szz: 394.4 +/- 7 atm 0 0.0% Syz: -0.3 +/- 3.1 atm 0 0.0% Sxz: 1.9 +/- 3.7 atm 0 0.0% Sxy: 16 +/- 17 atm 0 0.0% Surface_Tension: 73.4 +/- 9.3 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 75.37 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 16:58:04 CST after 17495 s (4:51:35) Entire job completed on Thu 13 July 2023 at 16:58:04 CST after 17495 s (4:51:35) and running 1 tasks.