[Mon Jul 24 17:16:48 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/369/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/dir0/369/pcff+.frc) Current system formula: K31Na2Li10Mg326S151Cl393O4092H6976 (K31Na2Li10Mg326S151Cl393O4092H6976) The nonbond terms are handled with a cutoff at 9.5 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 5 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 2 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/dir0/369/pcff+.frc) Current system formula: K31Na2Li10Mg326S151Cl393O4092H6976 (K31Na2Li10Mg326S151Cl393O4092H6976) The nonbond terms are handled with a cutoff at 9.5 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: 5002.3 kJ/mol/Ang Fmax: 9.8 kJ/mol/Ang Initial Frms: 314.4 kJ/mol/Ang Frms: 0.6 kJ/mol/Ang P: 89448.3 atm V: 136654.7 Ang^3 rho: 1.2215 g/mL Sxx: -86099.7 atm Syy: -90136.4 atm Szz: -92108.9 atm Syz: -306.2 atm Sxz: 179.4 atm Sxy: -1067.2 atm Initial Epot: -932393.6 kJ/mol Epot: -1125430.1 kJ/mol a: 49.4686 Ang b: 51.1566 Ang c: 54.0000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -32.7 kJ/mol/Ang sum_fy: 19.1 kJ/mol/Ang sum_fz: 266.7 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.212 +/- 0.048 K 0 0.0% P: 91940 +/- 150 atm 0 0.0% V: 136655 +/- 0 Ang^3 0 0.0% rho: 1.22154 +/- 0 g/mL 0 0.0% Etotal: -1053070 +/- 420 kJ/mol 0 0.0% Epot: -1082010 +/- 420 kJ/mol 0 0.0% Ekin: 28942.9 +/- 4.7 kJ/mol 0 0.0% Evdw: 399050 +/- 370 kJ/mol 0 0.0% Ecoul: -1482660 +/- 790 kJ/mol 0 0.0% Sxx: -90590 +/- 160 atm 0 0.0% Syy: -92720 +/- 150 atm 0 0.0% Szz: -92500 +/- 140 atm 0 0.0% Syz: -226 +/- 14 atm 0 0.0% Sxz: 249 +/- 13 atm 0 0.0% Sxy: -1042 +/- 18 atm 0 0.0% Stage 2.5: 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: 298.198 +/- 0.039 K 0 0.0% P: 92082 +/- 37 atm 0 0.0% V: 136655 +/- 0 Ang^3 0 0.0% rho: 1.22154 +/- 0 g/mL 0 0.0% Etotal: -1053546 +/- 57 kJ/mol 0 0.0% Epot: -1082488 +/- 57 kJ/mol 0 0.0% Ekin: 28941.5 +/- 3.8 kJ/mol 0 0.0% Evdw: 399392 +/- 91 kJ/mol 0 0.0% Ecoul: -1483470 +/- 140 kJ/mol 0 0.0% Sxx: -90749 +/- 44 atm 0 0.0% Syy: -92864 +/- 42 atm 0 0.0% Szz: -92634 +/- 36 atm 0 0.0% Syz: -228 +/- 19 atm 0 0.0% Sxz: 261.6 +/- 9.3 atm 0 0.0% Sxy: -1043 +/- 20 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 20000) -------------------------------------------------------------------- smallest E_ab = -6137 kJ/mol largest E_ab = -5715 kJ/mol mean = -5908 kJ/mol mean of squares = 3.491e+07 (kJ/mol)^2 standard deviation = 58.65 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Tue 25 July 2023 at 10:38:54 CST after 62520 s (17:22:00) Entire job completed on Tue 25 July 2023 at 10:38:54 CST after 62520 s (17:22:00) and running 1 tasks.