[Fri Sep 22 11:31:26 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/588/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/dir500/588/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 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 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/dir500/588/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 64 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 64 Initial Fmax: 28786.2 kJ/mol/Ang Fmax: 17222.2 kJ/mol/Ang Initial Frms: 1234.4 kJ/mol/Ang Frms: 249.1 kJ/mol/Ang P: -72.1 atm V: 139006.3 Ang^3 rho: 1.4192 g/mL Sxx: 1214.1 atm Syy: -636.2 atm Szz: -361.6 atm Syz: 91.8 atm Sxz: -199.8 atm Sxy: -1033.5 atm Initial Epot: -197549.5 kJ/mol Epot: -1307085.4 kJ/mol a: 33.7899 Ang b: 48.9160 Ang c: 84.1000 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 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: 298.208 +/- 0.072 K 0 0.0% P: -247 +/- 27 atm 0 0.0% V: 139020 +/- 130 Ang^3 0 0.0% rho: 1.4191 +/- 0.0013 g/mL 0 0.0% Etotal: -1296240 +/- 380 kJ/mol 0 0.0% a: 33.7899 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c: 84.108 +/- 0.076 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: -1333180 +/- 380 kJ/mol 0 0.0% Ekin: 36938.8 +/- 8.9 kJ/mol 0 0.0% Evdw: 157500 +/- 160 kJ/mol 0 0.0% Ecoul: -1494140 +/- 500 kJ/mol 0 0.0% Sxx: 587 +/- 31 atm 0 0.0% Syy: 153 +/- 65 atm 0 0.0% Szz: 0.6 +/- 7.5 atm 0 0.0% Syz: 1 +/- 16 atm 0 0.0% Sxz: 6 +/- 19 atm 0 0.0% Sxy: 3 +/- 27 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: 298.231 +/- 0.049 K 0 0.0% P: -265 +/- 23 atm 0 0.0% V: 139047 +/- 0 Ang^3 0 0.0% rho: 1.41879 +/- 0 g/mL 0 0.0% Etotal: -1296530 +/- 41 kJ/mol 0 0.0% Epot: -1333471 +/- 43 kJ/mol 0 0.0% Ekin: 36941.6 +/- 6.1 kJ/mol 0 0.0% Evdw: 157495 +/- 69 kJ/mol 0 0.0% Ecoul: -1494348 +/- 82 kJ/mol 0 0.0% Sxx: 644 +/- 28 atm 0 0.0% Syy: 131 +/- 34 atm 0 0.0% Szz: 22 +/- 29 atm 0 0.0% Syz: -8 +/- 11 atm 0 0.0% Sxz: 2 +/- 14 atm 0 0.0% Sxy: -27 +/- 28 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -5417 kJ/mol largest E_ab = -4751 kJ/mol mean = -5090 kJ/mol mean of squares = 2.591e+07 (kJ/mol)^2 standard deviation = 82.52 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -4423 kJ/mol largest E_ab = -3963 kJ/mol mean = -4208 kJ/mol mean of squares = 1.771e+07 (kJ/mol)^2 standard deviation = 58.74 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1009 kJ/mol largest E_ab = -775.4 kJ/mol mean = -881.9 kJ/mol mean of squares = 7.786e+05 (kJ/mol)^2 standard deviation = 28.98 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Sat 23 September 2023 at 20:31:59 CST after 118827 s (33:00:27) Entire job completed on Sat 23 September 2023 at 20:31:59 CST after 118827 s (33:00:27) and running 1 tasks.