[Sat Sep 23 20:32:00 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/590/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 bar Stage 2: This LAMMPS calculation has 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/590/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 12 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: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/590/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 12 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 28 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 28 Initial Fmax: 43292.3 kJ/mol/Ang Fmax: 17719.6 kJ/mol/Ang Initial Frms: 1776.7 kJ/mol/Ang Frms: 256.0 kJ/mol/Ang P: 23724.7 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -22523.7 atm Syy: -25983.5 atm Szz: -22666.9 atm Syz: 301.9 atm Sxz: 451.8 atm Sxy: 47.2 atm Initial Epot: 464140.8 kJ/mol Epot: -520343.7 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 68.4686 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: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.26 +/- 0.21 K 0 0.0% P: -16 +/- 19 atm 0 0.0% V: 97494 +/- 59 Ang^3 0 0.0% rho: 1.24527 +/- 0.00074 g/mL 0 0.0% Etotal: -651390 +/- 220 kJ/mol 0 0.0% a: 36.8271 +/- 0 Ang 0 0.0% b: 36.8271 +/- 0 Ang 0 0.0% c: 71.886 +/- 0.044 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 90.00022 +/- 0 degree 0 0.0% Epot: -674950 +/- 210 kJ/mol 0 0.0% Ekin: 23554 +/- 17 kJ/mol 0 0.0% Evdw: 88788 +/- 72 kJ/mol 0 0.0% Ecoul: -764270 +/- 210 kJ/mol 0 0.0% Sxx: 36 +/- 28 atm 0 0.0% Syy: 16 +/- 28 atm 0 0.0% Szz: -4 +/- 11 atm 0 0.0% Syz: 18 +/- 15 atm 0 0.0% Sxz: -11 +/- 14 atm 0 0.0% Sxy: 0 +/- 15 atm 0 0.0% LAMMPS stage successfully completed on 16 core(s) on Sun 24 September 2023 at 03:49:46 CST after 26259 s (7:17:39) Entire job completed on Sun 24 September 2023 at 03:49:46 CST after 26259 s (7:17:39) and running 1 tasks.