[Mon Sep 18 12:50:58 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/546/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/dir500/546/pcff+.frc) Current system formula: K40Na696Li7Mg151S31Cl983O2936H5624 (K40Na696Li7Mg151S31Cl983O2936H5624) 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: NVT integration for 50 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 50 ps 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/dir500/546/pcff+.frc) Current system formula: K40Na696Li7Mg151S31Cl983O2936H5624 (K40Na696Li7Mg151S31Cl983O2936H5624) 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: 24955.5 kJ/mol/Ang Fmax: 12.8 kJ/mol/Ang Initial Frms: 1255.8 kJ/mol/Ang Frms: 0.8 kJ/mol/Ang P: -3027.3 atm V: 127841.1 Ang^3 rho: 1.4258 g/mL Sxx: 3111.7 atm Syy: 2979.7 atm Szz: 2990.4 atm Syz: -16.6 atm Sxz: -285.3 atm Sxy: 1.7 atm Initial Epot: -24699.7 kJ/mol Epot: -1111925.2 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 119.3000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -0.0 kJ/mol/Ang sum_fy: 20.9 kJ/mol/Ang sum_fz: 25.3 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 50 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 50000 fs T: 297.3 +/- 2.4 K 0 0.0% P: 1170 +/- 160 atm 0 0.0% V: 127841 +/- 0 Ang^3 0 0.0% rho: 1.42583 +/- 0 g/mL 0 0.0% Etotal: -1048970 +/- 570 kJ/mol 0 0.0% Epot: -1075930 +/- 130 kJ/mol 3000 30.0% Ekin: 26480 +/- 220 kJ/mol 0 0.0% Evdw: 125140 +/- 410 kJ/mol 0 0.0% Ecoul: -1201220 +/- 390 kJ/mol 0 0.0% Sxx: -1293 +/- 55 atm 2000 20.0% Syy: -1360 +/- 160 atm 0 0.0% Szz: -780 +/- 160 atm 0 0.0% Syz: 27 +/- 48 atm 0 0.0% Sxz: -13 +/- 39 atm 0 0.0% Sxy: -26 +/- 39 atm 0 0.0% Stage 2.5: NVT integration for 50 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 50000 fs T: 298.13 +/- 0.21 K 0 0.0% P: 973 +/- 31 atm 0 0.0% V: 127841 +/- 0 Ang^3 0 0.0% rho: 1.42583 +/- 0 g/mL 0 0.0% Etotal: -1049770 +/- 130 kJ/mol 0 0.0% Epot: -1076320 +/- 130 kJ/mol 0 0.0% Ekin: 26559 +/- 18 kJ/mol 0 0.0% Evdw: 124588 +/- 96 kJ/mol 0 0.0% Ecoul: -1201500 +/- 180 kJ/mol 0 0.0% Sxx: -1167 +/- 58 atm 0 0.0% Syy: -1150 +/- 40 atm 0 0.0% Szz: -601 +/- 68 atm 0 0.0% Syz: -22 +/- 41 atm 0 0.0% Sxz: -19 +/- 34 atm 0 0.0% Sxy: -21 +/- 31 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 500) -------------------------------------------------------------------- smallest E_ab = -1150 kJ/mol largest E_ab = -1036 kJ/mol mean = -1088 kJ/mol mean of squares = 1.183e+06 (kJ/mol)^2 standard deviation = 21.33 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 500) -------------------------------------------------------------------- smallest E_ab = -1080 kJ/mol largest E_ab = -975.4 kJ/mol mean = -1022 kJ/mol mean of squares = 1.045e+06 (kJ/mol)^2 standard deviation = 18.25 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 500) -------------------------------------------------------------------- smallest E_ab = -83.97 kJ/mol largest E_ab = -47.54 kJ/mol mean = -65.59 kJ/mol mean of squares = 4344 (kJ/mol)^2 standard deviation = 6.428 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Mon 18 September 2023 at 13:30:25 CST after 2359 s (0:39:19) Entire job completed on Mon 18 September 2023 at 13:30:25 CST after 2359 s (0:39:19) and running 1 tasks.