[Tue Oct 03 22:43:31 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/616/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 bar 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/dir500/616/pcff+.frc) Current system formula: K150Li14Mg384S27Cl878O3671H7126 (K150Li14Mg384S27Cl878O3671H7126) 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: 3000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs 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 bar 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/dir500/616/pcff+.frc) Current system formula: K150Li14Mg384S27Cl878O3671H7126 (K150Li14Mg384S27Cl878O3671H7126) 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: 3000 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 3000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 3000 Initial Fmax: 1020.7 kJ/mol/Ang Fmax: 6.4 kJ/mol/Ang Initial Frms: 125.6 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: -10317.4 atm V: 143778.8 Ang^3 rho: 1.3074 g/mL Sxx: 9951.6 atm Syy: 10571.2 atm Szz: 10429.4 atm Syz: -147.4 atm Sxz: -64.0 atm Sxy: -103.3 atm Initial Epot: -1476253.7 kJ/mol Epot: -1527872.6 kJ/mol a: 45.4020 Ang b: 32.1502 Ang c: 98.5000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -1.7 kJ/mol/Ang sum_fy: 28.2 kJ/mol/Ang sum_fz: -111.7 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.1 +/- 0.19 K 0 0.0% P: -7494 +/- 25 atm 0 0.0% V: 143779 +/- 0 Ang^3 0 0.0% rho: 1.30744 +/- 0 g/mL 0 0.0% Etotal: -1448958 +/- 97 kJ/mol 1000 10.0% Epot: -1478404 +/- 95 kJ/mol 1000 10.0% Ekin: 29438 +/- 19 kJ/mol 0 0.0% Evdw: 154096 +/- 61 kJ/mol 0 0.0% Ecoul: -1632830 +/- 160 kJ/mol 0 0.0% Sxx: 6239 +/- 30 atm 0 0.0% Syy: 7052 +/- 27 atm 0 0.0% Szz: 9202 +/- 35 atm 1000 10.0% Syz: 11 +/- 21 atm 0 0.0% Sxz: 13 +/- 27 atm 0 0.0% Sxy: 70 +/- 17 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: 298.183 +/- 0.058 K 0 0.0% P: -7501 +/- 15 atm 0 0.0% V: 143779 +/- 0 Ang^3 0 0.0% rho: 1.30744 +/- 0 g/mL 0 0.0% Etotal: -1448983 +/- 32 kJ/mol 0 0.0% Epot: -1478428 +/- 32 kJ/mol 0 0.0% Ekin: 29445.8 +/- 5.8 kJ/mol 0 0.0% Evdw: 154051 +/- 54 kJ/mol 0 0.0% Ecoul: -1632870 +/- 68 kJ/mol 0 0.0% Sxx: 6221 +/- 22 atm 0 0.0% Syy: 7073 +/- 24 atm 0 0.0% Szz: 9210 +/- 23 atm 0 0.0% Syz: -9 +/- 15 atm 0 0.0% Sxz: -10 +/- 8.6 atm 0 0.0% Sxy: 40 +/- 16 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -6753 kJ/mol largest E_ab = -4612 kJ/mol mean = -5836 kJ/mol mean of squares = 3.429e+07 (kJ/mol)^2 standard deviation = 477.6 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -4317 kJ/mol largest E_ab = -3411 kJ/mol mean = -3928 kJ/mol mean of squares = 1.545e+07 (kJ/mol)^2 standard deviation = 163.5 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -2471 kJ/mol largest E_ab = -1177 kJ/mol mean = -1908 kJ/mol mean of squares = 3.747e+06 (kJ/mol)^2 standard deviation = 325.1 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Wed 04 October 2023 at 16:10:23 CST after 62806 s (17:26:46) Entire job completed on Wed 04 October 2023 at 16:10:23 CST after 62806 s (17:26:46) and running 1 tasks.