[Fri Aug 11 15:40:29 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/414/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/dir0/414/pcff+.frc) Current system formula: K28Na40Li5Mg108S22Cl245O2097H4018 (K28Na40Li5Mg108S22Cl245O2097H4018) 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: 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 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 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/dir0/414/pcff+.frc) Current system formula: K28Na40Li5Mg108S22Cl245O2097H4018 (K28Na40Li5Mg108S22Cl245O2097H4018) 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 31 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 31 Initial Fmax: 10556.1 kJ/mol/Ang Fmax: 45285.9 kJ/mol/Ang Initial Frms: 989.7 kJ/mol/Ang Frms: 983.1 kJ/mol/Ang P: 12228.3 atm V: 67083.8 Ang^3 rho: 1.2789 g/mL Sxx: -12432.1 atm Syy: -11718.9 atm Szz: -12533.8 atm Syz: 589.4 atm Sxz: -187.9 atm Sxy: -1153.5 atm Initial Epot: 252184.9 kJ/mol Epot: -371077.2 kJ/mol a: 40.6324 Ang b: 40.6324 Ang c: 40.6324 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: 298.22 +/- 0.14 K 0 0.0% P: 2080 +/- 26 atm 0 0.0% V: 67083.8 +/- 1.4e-09 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -404470 +/- 120 kJ/mol 0 0.0% Epot: -421410 +/- 110 kJ/mol 0 0.0% Ekin: 16933.8 +/- 7.7 kJ/mol 0 0.0% Evdw: 58303 +/- 24 kJ/mol 0 0.0% Ecoul: -480070 +/- 100 kJ/mol 0 0.0% Sxx: -2079 +/- 25 atm 0 0.0% Syy: -2089 +/- 30 atm 0 0.0% Szz: -2071 +/- 33 atm 0 0.0% Syz: -11 +/- 12 atm 0 0.0% Sxz: -10 +/- 18 atm 0 0.0% Sxy: 6 +/- 13 atm 0 0.0% Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm 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: 298.226 +/- 0.062 K 0 0.0% P: -8 +/- 21 atm 0 0.0% V: 69907 +/- 42 Ang^3 0 0.0% rho: 1.22727 +/- 0.00074 g/mL 0 0.0% Etotal: -403533 +/- 48 kJ/mol 0 0.0% a: 40.6324 +/- 0 Ang 0 0.0% b: 40.6324 +/- 0 Ang 0 0.0% c: 42.343 +/- 0.026 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: -420467 +/- 49 kJ/mol 0 0.0% Ekin: 16934.4 +/- 3.5 kJ/mol 0 0.0% Evdw: 55871 +/- 27 kJ/mol 0 0.0% Ecoul: -476675 +/- 68 kJ/mol 0 0.0% Sxx: 18 +/- 33 atm 0 0.0% Syy: 2 +/- 29 atm 0 0.0% Szz: 4.2 +/- 9.2 atm 0 0.0% Syz: 3 +/- 18 atm 0 0.0% Sxz: -5 +/- 16 atm 0 0.0% Sxy: 3 +/- 12 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Fri 11 August 2023 at 21:55:36 CST after 22501 s (6:15:01) Entire job completed on Fri 11 August 2023 at 21:55:36 CST after 22501 s (6:15:01) and running 1 tasks.