[Sun Sep 10 16:22:45 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/513/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/dir500/513/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/dir500/513/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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 513.4 kJ/mol/Ang Fmax: 9.5 kJ/mol/Ang Initial Frms: 117.9 kJ/mol/Ang Frms: 0.5 kJ/mol/Ang P: -7201.9 atm V: 155287.6 Ang^3 rho: 1.4510 g/mL Sxx: 6258.4 atm Syy: 9209.2 atm Szz: 6138.0 atm Syz: -315.4 atm Sxz: -313.9 atm Sxy: -166.1 atm Initial Epot: -1664624.2 kJ/mol Epot: -1715203.9 kJ/mol a: 38.8222 Ang b: 33.9556 Ang c: 117.8000 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 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: 298.171 +/- 0.055 K 0 0.0% P: -165 +/- 34 atm 0 0.0% V: 148029 +/- 70 Ang^3 3000 30.0% rho: 1.52218 +/- 0.00072 g/mL 3000 30.0% Etotal: -1629890 +/- 190 kJ/mol 4000 40.0% a: 38.8222 +/- 0 Ang 0 0.0% b: 33.9556 +/- 0 Ang 0 0.0% c: 112.294 +/- 0.053 Ang 3000 30.0% 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: -1666290 +/- 190 kJ/mol 4000 40.0% Ekin: 36398.7 +/- 6.7 kJ/mol 0 0.0% Evdw: 166402 +/- 67 kJ/mol 2000 20.0% Ecoul: -1837150 +/- 130 kJ/mol 4000 40.0% Sxx: -906 +/- 55 atm 0 0.0% Syy: 1397 +/- 70 atm 0 0.0% Szz: 4.7 +/- 10 atm 0 0.0% Syz: -8 +/- 12 atm 0 0.0% Sxz: -10 +/- 15 atm 0 0.0% Sxy: 64 +/- 31 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: 298.189 +/- 0.047 K 0 0.0% P: -304 +/- 20 atm 0 0.0% V: 148206 +/- 0 Ang^3 0 0.0% rho: 1.52036 +/- 0 g/mL 0 0.0% Etotal: -1630185 +/- 59 kJ/mol 1000 10.0% Epot: -1666585 +/- 62 kJ/mol 1000 10.0% Ekin: 36400.9 +/- 5.7 kJ/mol 0 0.0% Evdw: 165912 +/- 77 kJ/mol 0 0.0% Ecoul: -1836880 +/- 110 kJ/mol 0 0.0% Sxx: -778 +/- 38 atm 0 0.0% Syy: 1516 +/- 22 atm 0 0.0% Szz: 175 +/- 25 atm 0 0.0% Syz: -7 +/- 15 atm 0 0.0% Sxz: 16 +/- 16 atm 0 0.0% Sxy: 103 +/- 19 atm 0 0.0% Group Interactions analysis for groups solution2/kainite (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -9628 kJ/mol largest E_ab = -8019 kJ/mol mean = -9000 kJ/mol mean of squares = 8.11e+07 (kJ/mol)^2 standard deviation = 310 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Mon 11 September 2023 at 15:42:51 CST after 83999 s (23:19:59) Entire job completed on Mon 11 September 2023 at 15:42:51 CST after 83999 s (23:19:59) and running 1 tasks.