[Sat Sep 16 18:24:52 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/535/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/dir500/535/pcff+.frc) Current system formula: K40Na56Li7Mg151S31Cl343O2936H5624 (K40Na56Li7Mg151S31Cl343O2936H5624) 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/dir500/535/pcff+.frc) Current system formula: K40Na56Li7Mg151S31Cl343O2936H5624 (K40Na56Li7Mg151S31Cl343O2936H5624) 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 29 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 29 Initial Fmax: 24958.6 kJ/mol/Ang Fmax: 66994.2 kJ/mol/Ang Initial Frms: 1341.9 kJ/mol/Ang Frms: 1016.6 kJ/mol/Ang P: 21596.3 atm V: 93962.5 Ang^3 rho: 1.2789 g/mL Sxx: -24452.5 atm Syy: -21908.3 atm Szz: -18428.0 atm Syz: 570.2 atm Sxz: 1550.5 atm Sxy: -798.6 atm Initial Epot: 465081.8 kJ/mol Epot: -452068.5 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 87.6849 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: 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: 299.6 +/- 3.4 K 0 0.0% P: 2060 +/- 110 atm 0 0.0% V: 93962.5 +/- 0 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -565500 +/- 1000 kJ/mol 0 0.0% Epot: -589340 +/- 740 kJ/mol 0 0.0% Ekin: 23820 +/- 270 kJ/mol 0 0.0% Evdw: 81592 +/- 81 kJ/mol 0 0.0% Ecoul: -671490 +/- 730 kJ/mol 0 0.0% Sxx: -2070 +/- 120 atm 0 0.0% Syy: -2050 +/- 120 atm 0 0.0% Szz: -2060 +/- 110 atm 0 0.0% Syz: -2 +/- 28 atm 0 0.0% Sxz: -3 +/- 24 atm 0 0.0% Sxy: 26 +/- 29 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: 298.26 +/- 0.12 K 0 0.0% P: 2058 +/- 44 atm 0 0.0% V: 93962.5 +/- 0 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -565928 +/- 56 kJ/mol 0 0.0% Epot: -589642 +/- 51 kJ/mol 0 0.0% Ekin: 23713.6 +/- 9.6 kJ/mol 0 0.0% Evdw: 81617 +/- 95 kJ/mol 0 0.0% Ecoul: -671800 +/- 120 kJ/mol 0 0.0% Sxx: -2059 +/- 58 atm 0 0.0% Syy: -2026 +/- 65 atm 0 0.0% Szz: -2090 +/- 53 atm 0 0.0% Syz: -7 +/- 27 atm 0 0.0% Sxz: -10 +/- 37 atm 0 0.0% Sxy: 5 +/- 27 atm 0 0.0% LAMMPS stage successfully completed on 16 core(s) on Sat 16 September 2023 at 19:47:14 CST after 4936 s (1:22:16) Entire job completed on Sat 16 September 2023 at 19:47:14 CST after 4936 s (1:22:16) and running 1 tasks.