[Fri Jan 05 09:00:26 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/739/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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/739/pcff+.frc) Current system formula: K671Na2Li10Mg206S31Cl1033O2892H5536 (K671Na2Li10Mg206S31Cl1033O2892H5536) 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 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 3 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 bar 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/dir500/739/pcff+.frc) Current system formula: K671Na2Li10Mg206S31Cl1033O2892H5536 (K671Na2Li10Mg206S31Cl1033O2892H5536) 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 407.0 kJ/mol/Ang Fmax: 8.9 kJ/mol/Ang Initial Frms: 131.9 kJ/mol/Ang Frms: 0.5 kJ/mol/Ang P: -5275.5 atm V: 143908.1 Ang^3 rho: 1.3942 g/mL Sxx: 5568.8 atm Syy: 5294.2 atm Szz: 4963.6 atm Syz: -300.1 atm Sxz: -218.8 atm Sxy: 94.8 atm Initial Epot: -1114631.8 kJ/mol Epot: -1165829.9 kJ/mol a: 35.8935 Ang b: 35.8935 Ang c: 111.7000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -20.6 kJ/mol/Ang sum_fy: -23.4 kJ/mol/Ang sum_fz: 299.2 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: 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: 298.15 +/- 0.12 K 0 0.0% P: -775 +/- 21 atm 0 0.0% V: 143908 +/- 0 Ang^3 0 0.0% rho: 1.39421 +/- 0 g/mL 0 0.0% Etotal: -1094135 +/- 94 kJ/mol 0 0.0% Epot: -1121511 +/- 88 kJ/mol 1000 10.0% Ekin: 27353 +/- 11 kJ/mol 0 0.0% Evdw: 122328 +/- 70 kJ/mol 0 0.0% Ecoul: -1244320 +/- 150 kJ/mol 0 0.0% Sxx: 293 +/- 20 atm 0 0.0% Syy: 273 +/- 21 atm 0 0.0% Szz: 1760 +/- 36 atm 0 0.0% Syz: -12 +/- 12 atm 0 0.0% Sxz: -15 +/- 16 atm 0 0.0% Sxy: -2 +/- 15 atm 0 0.0% Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.21 +/- 0.05 K 0 0.0% P: -771 +/- 16 atm 0 0.0% V: 143908 +/- 0 Ang^3 0 0.0% rho: 1.39421 +/- 0 g/mL 0 0.0% Etotal: -1094390 +/- 110 kJ/mol 0 0.0% Epot: -1121750 +/- 100 kJ/mol 0 0.0% Ekin: 27358.4 +/- 4.6 kJ/mol 0 0.0% Evdw: 122365 +/- 45 kJ/mol 0 0.0% Ecoul: -1244590 +/- 100 kJ/mol 0 0.0% Sxx: 271 +/- 19 atm 0 0.0% Syy: 274 +/- 18 atm 0 0.0% Szz: 1769 +/- 25 atm 0 0.0% Syz: 3.3 +/- 9.4 atm 0 0.0% Sxz: -3 +/- 12 atm 0 0.0% Sxy: -4.9 +/- 9.1 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Fri 05 January 2024 at 19:58:55 CST after 39503 s (10:58:23) Entire job completed on Fri 05 January 2024 at 19:58:55 CST after 39503 s (10:58:23) and running 1 tasks.