[Sun Sep 17 16:44:40 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/542/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/dir500/542/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 200 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 200 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/dir500/542/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 33 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 33 Initial Fmax: 15135.7 kJ/mol/Ang Fmax: 24161.6 kJ/mol/Ang Initial Frms: 950.9 kJ/mol/Ang Frms: 407.6 kJ/mol/Ang P: 11300.1 atm V: 129127.0 Ang^3 rho: 1.4116 g/mL Sxx: -12850.0 atm Syy: -11301.2 atm Szz: -9749.0 atm Syz: 279.7 atm Sxz: 31.0 atm Sxy: -654.2 atm Initial Epot: 24343.7 kJ/mol Epot: -944734.0 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 120.5000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -0.1 kJ/mol/Ang sum_fy: 0.2 kJ/mol/Ang sum_fz: 59.5 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 200 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 299.2 +/- 2.3 K 0 0.0% P: 598 +/- 62 atm 0 0.0% V: 129127 +/- 0 Ang^3 0 0.0% rho: 1.41163 +/- 0 g/mL 0 0.0% Etotal: -1049200 +/- 1100 kJ/mol 0 0.0% Epot: -1075890 +/- 930 kJ/mol 0 0.0% Ekin: 26650 +/- 210 kJ/mol 0 0.0% Evdw: 123760 +/- 130 kJ/mol 0 0.0% Ecoul: -1200200 +/- 1000 kJ/mol 0 0.0% Sxx: -809 +/- 59 atm 0 0.0% Syy: -809 +/- 64 atm 0 0.0% Szz: -178 +/- 77 atm 0 0.0% Syz: -4 +/- 24 atm 0 0.0% Sxz: -5 +/- 23 atm 0 0.0% Sxy: -11 +/- 30 atm 0 0.0% Stage 2.5: NVT integration for 200 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 298.08 +/- 0.11 K 0 0.0% P: 604 +/- 37 atm 0 0.0% V: 129127 +/- 0 Ang^3 0 0.0% rho: 1.41163 +/- 0 g/mL 0 0.0% Etotal: -1049974 +/- 71 kJ/mol 0 0.0% Epot: -1076529 +/- 67 kJ/mol 0 0.0% Ekin: 26554.6 +/- 9.8 kJ/mol 0 0.0% Evdw: 123820 +/- 100 kJ/mol 0 0.0% Ecoul: -1200880 +/- 130 kJ/mol 0 0.0% Sxx: -826 +/- 38 atm 0 0.0% Syy: -830 +/- 41 atm 0 0.0% Szz: -154 +/- 52 atm 0 0.0% Syz: 5 +/- 26 atm 0 0.0% Sxz: 25 +/- 22 atm 0 0.0% Sxy: 3 +/- 11 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 2000) -------------------------------------------------------------------- smallest E_ab = -1423 kJ/mol largest E_ab = -1210 kJ/mol mean = -1305 kJ/mol mean of squares = 1.703e+06 (kJ/mol)^2 standard deviation = 29.49 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 2000) -------------------------------------------------------------------- smallest E_ab = -1253 kJ/mol largest E_ab = -1105 kJ/mol mean = -1176 kJ/mol mean of squares = 1.384e+06 (kJ/mol)^2 standard deviation = 22.39 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 2000) -------------------------------------------------------------------- smallest E_ab = -180.6 kJ/mol largest E_ab = -97.89 kJ/mol mean = -128.3 kJ/mol mean of squares = 1.659e+04 (kJ/mol)^2 standard deviation = 11.34 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Sun 17 September 2023 at 18:55:14 CST after 7826 s (2:10:26) Entire job completed on Sun 17 September 2023 at 18:55:14 CST after 7826 s (2:10:26) and running 1 tasks.