[Thu Jul 27 14:51:07 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/381/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/dir0/381/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically 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/dir0/381/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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 56 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 56 Initial Fmax: 18190.3 kJ/mol/Ang Fmax: 3826.7 kJ/mol/Ang Initial Frms: 1324.3 kJ/mol/Ang Frms: 107.9 kJ/mol/Ang P: 5823.9 atm V: 65360.0 Ang^3 rho: 1.3291 g/mL Sxx: -5854.6 atm Syy: -5769.0 atm Szz: -5848.0 atm Syz: 301.7 atm Sxz: -596.0 atm Sxy: 177.4 atm Initial Epot: 322428.5 kJ/mol Epot: -492056.2 kJ/mol a: 40.2814 Ang b: 40.2814 Ang c: 40.2814 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: 298.26 +/- 0.12 K 0 0.0% P: 3292 +/- 39 atm 0 0.0% V: 65360 +/- 0 Ang^3 0 0.0% rho: 1.3291 +/- 0 g/mL 0 0.0% Etotal: -510040 +/- 110 kJ/mol 0 0.0% Epot: -526630 +/- 110 kJ/mol 0 0.0% Ekin: 16583.2 +/- 6.5 kJ/mol 0 0.0% Evdw: 72422 +/- 63 kJ/mol 0 0.0% Ecoul: -599370 +/- 130 kJ/mol 0 0.0% Sxx: -3334 +/- 49 atm 0 0.0% Syy: -3252 +/- 54 atm 0 0.0% Szz: -3291 +/- 39 atm 0 0.0% Syz: -6 +/- 35 atm 0 0.0% Sxz: 14 +/- 28 atm 0 0.0% Sxy: -13 +/- 35 atm 0 0.0% Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.243 +/- 0.099 K 0 0.0% P: 2 +/- 11 atm 0 0.0% V: 68969 +/- 35 Ang^3 0 0.0% rho: 1.25957 +/- 0.00064 g/mL 0 0.0% Etotal: -509033 +/- 55 kJ/mol 0 0.0% a: 41.0094 +/- 0.0069 Ang 0 0.0% b: 41.0094 +/- 0.0069 Ang 0 0.0% c: 41.0094 +/- 0.0069 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: -525615 +/- 55 kJ/mol 0 0.0% Ekin: 16582 +/- 5.5 kJ/mol 0 0.0% Evdw: 68614 +/- 26 kJ/mol 0 0.0% Ecoul: -594532 +/- 68 kJ/mol 0 0.0% Sxx: -5 +/- 25 atm 0 0.0% Syy: -5 +/- 18 atm 0 0.0% Szz: 4 +/- 25 atm 0 0.0% Syz: 4 +/- 14 atm 0 0.0% Sxz: -8 +/- 19 atm 0 0.0% Sxy: -3 +/- 22 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Thu 27 July 2023 at 19:40:23 CST after 17351 s (4:49:11) Entire job completed on Thu 27 July 2023 at 19:40:23 CST after 17351 s (4:49:11) and running 1 tasks.