[Fri Aug 04 16:53:22 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/404/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/dir0/404/pcff+.frc) Current system formula: K56Na1080Li10Mg216S44Cl1490O4194H8036 (K28Na540Li5Mg108S22Cl745O2097H4018) 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: NPT integration for 5 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 5 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/dir0/404/pcff+.frc) Current system formula: K56Na1080Li10Mg216S44Cl1490O4194H8036 (K28Na540Li5Mg108S22Cl745O2097H4018) 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: 12906.7 kJ/mol/Ang Fmax: 23.9 kJ/mol/Ang Initial Frms: 326.3 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -6778.9 atm V: 192555.7 Ang^3 rho: 1.3951 g/mL Sxx: 6747.0 atm Syy: 6817.5 atm Szz: 6772.3 atm Syz: 92.6 atm Sxz: 185.3 atm Sxy: 7.1 atm Initial Epot: -1475259.7 kJ/mol Epot: -1663576.9 kJ/mol a: 40.9194 Ang b: 40.9194 Ang c: 115.0000 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 5 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: 5000000.0 fs T: 298.24 +/- 0.053 K 0 0.0% P: 952 +/- 11 atm 0 0.0% V: 189488 +/- 46 Ang^3 0 0.0% rho: 1.41769 +/- 0.00034 g/mL 0 0.0% Etotal: -1557939 +/- 78 kJ/mol 1000 10.0% a: 40.9194 +/- 0 Ang 0 0.0% b: 40.9194 +/- 0 Ang 0 0.0% c: 113.168 +/- 0.027 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: -1599220 +/- 110 kJ/mol 0 0.0% Ekin: 41313.2 +/- 7.4 kJ/mol 0 0.0% Evdw: 183605 +/- 46 kJ/mol 0 0.0% Ecoul: -1784280 +/- 120 kJ/mol 0 0.0% Sxx: -1433 +/- 16 atm 0 0.0% Syy: -1423 +/- 15 atm 0 0.0% Szz: 0.2 +/- 5.9 atm 0 0.0% Syz: 2.7 +/- 8.3 atm 0 0.0% Sxz: 4.2 +/- 8.2 atm 0 0.0% Sxy: 3.9 +/- 8.5 atm 0 0.0% Stage 2.5: 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: 298.191 +/- 0.045 K 0 0.0% P: 1023.1 +/- 9.4 atm 0 0.0% V: 189229 +/- 0 Ang^3 0 0.0% rho: 1.41963 +/- 0 g/mL 0 0.0% Etotal: -1558173 +/- 52 kJ/mol 0 0.0% Epot: -1599479 +/- 50 kJ/mol 0 0.0% Ekin: 41306.4 +/- 6.2 kJ/mol 0 0.0% Evdw: 183838 +/- 27 kJ/mol 0 0.0% Ecoul: -1784767 +/- 62 kJ/mol 0 0.0% Sxx: -1492.6 +/- 9.8 atm 0 0.0% Syy: -1501 +/- 12 atm 0 0.0% Szz: -75 +/- 13 atm 0 0.0% Syz: -2.9 +/- 9 atm 0 0.0% Sxz: 2.6 +/- 5 atm 0 0.0% Sxy: 2 +/- 4.8 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 50000) -------------------------------------------------------------------- smallest E_ab = -2843 kJ/mol largest E_ab = -2268 kJ/mol mean = -2591 kJ/mol mean of squares = 6.716e+06 (kJ/mol)^2 standard deviation = 69.54 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Sun 06 August 2023 at 07:34:46 CST after 139277 s (38:41:17) Entire job completed on Sun 06 August 2023 at 07:34:46 CST after 139277 s (38:41:17) and running 1 tasks.