[Sat Sep 09 16:02:12 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/512/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/dir500/512/pcff+.frc) Current system formula: K287Na2Li10Mg462S287Cl649O4620H6944 (K287Na2Li10Mg462S287Cl649O4620H6944) 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 3 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 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 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/dir500/512/pcff+.frc) Current system formula: K287Na2Li10Mg462S287Cl649O4620H6944 (K287Na2Li10Mg462S287Cl649O4620H6944) 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 12 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 12 Initial Fmax: 986.6 kJ/mol/Ang Fmax: 5000.3 kJ/mol/Ang Initial Frms: 125.4 kJ/mol/Ang Frms: 63.8 kJ/mol/Ang P: -5606.6 atm V: 154833.9 Ang^3 rho: 1.4553 g/mL Sxx: 6707.7 atm Syy: 3091.6 atm Szz: 7020.6 atm Syz: 281.6 atm Sxz: 42.3 atm Sxy: 230.2 atm Initial Epot: -1652220.1 kJ/mol Epot: -1694226.9 kJ/mol a: 38.8222 Ang b: 38.2464 Ang c: 104.8000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 95.72 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 3 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: 3000000.0 fs T: 298.21 +/- 0.049 K 0 0.0% P: 1829 +/- 24 atm 0 0.0% V: 146684 +/- 46 Ang^3 0 0.0% rho: 1.53614 +/- 0.00048 g/mL 0 0.0% Etotal: -1632890 +/- 200 kJ/mol 0 0.0% a: 38.8222 +/- 0 Ang 0 0.0% b: 38.2464 +/- 0 Ang 0 0.0% c: 99.283 +/- 0.031 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 95.71777 +/- 0 degree 0 0.0% Epot: -1669290 +/- 200 kJ/mol 0 0.0% Ekin: 36403.5 +/- 6 kJ/mol 0 0.0% Evdw: 169883 +/- 76 kJ/mol 0 0.0% Ecoul: -1843410 +/- 160 kJ/mol 0 0.0% Sxx: -1872 +/- 20 atm 0 0.0% Syy: -3616 +/- 69 atm 0 0.0% Szz: 2 +/- 13 atm 0 0.0% Syz: -10 +/- 14 atm 0 0.0% Sxz: 7 +/- 21 atm 0 0.0% Sxy: 704 +/- 34 atm 1000 10.0% 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: 298.235 +/- 0.04 K 0 0.0% P: 1760 +/- 12 atm 0 0.0% V: 146737 +/- 0 Ang^3 0 0.0% rho: 1.53558 +/- 0 g/mL 0 0.0% Etotal: -1633085 +/- 59 kJ/mol 0 0.0% Epot: -1669491 +/- 58 kJ/mol 0 0.0% Ekin: 36406.4 +/- 4.9 kJ/mol 0 0.0% Evdw: 169630 +/- 42 kJ/mol 0 0.0% Ecoul: -1843338 +/- 58 kJ/mol 0 0.0% Sxx: -1836 +/- 20 atm 0 0.0% Syy: -3466 +/- 28 atm 0 0.0% Szz: 21 +/- 27 atm 0 0.0% Syz: 5 +/- 16 atm 0 0.0% Sxz: 2 +/- 16 atm 0 0.0% Sxy: 697 +/- 20 atm 0 0.0% Group Interactions analysis for groups solution2/kainite (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -2.381e+04 kJ/mol largest E_ab = -2.032e+04 kJ/mol mean = -2.193e+04 kJ/mol mean of squares = 4.812e+08 (kJ/mol)^2 standard deviation = 546.6 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Sun 10 September 2023 at 16:08:28 CST after 86769 s (24:06:09) Entire job completed on Sun 10 September 2023 at 16:08:28 CST after 86769 s (24:06:09) and running 1 tasks.