[Mon Sep 18 16:16:18 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/549/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/dir500/549/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 2 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 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/dir500/549/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 47 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 47 Initial Fmax: 63531.0 kJ/mol/Ang Fmax: 20756.0 kJ/mol/Ang Initial Frms: 1656.2 kJ/mol/Ang Frms: 469.6 kJ/mol/Ang P: 11927.8 atm V: 93962.5 Ang^3 rho: 1.2789 g/mL Sxx: -12359.1 atm Syy: -12963.6 atm Szz: -10460.8 atm Syz: -1630.7 atm Sxz: 294.8 atm Sxy: -876.8 atm Initial Epot: 494531.4 kJ/mol Epot: -527145.3 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 2 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.24 +/- 0.15 K 0 0.0% P: 2018 +/- 11 atm 0 0.0% V: 93962.5 +/- 0 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -566590 +/- 100 kJ/mol 0 0.0% Epot: -590302 +/- 92 kJ/mol 0 0.0% Ekin: 23713 +/- 12 kJ/mol 0 0.0% Evdw: 81662 +/- 48 kJ/mol 0 0.0% Ecoul: -672514 +/- 76 kJ/mol 0 0.0% Sxx: -2023 +/- 22 atm 0 0.0% Syy: -2013 +/- 22 atm 0 0.0% Szz: -2017 +/- 19 atm 0 0.0% Syz: 8 +/- 16 atm 0 0.0% Sxz: 3 +/- 13 atm 0 0.0% Sxy: -5 +/- 11 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: 298.276 +/- 0.056 K 0 0.0% P: 2051 +/- 19 atm 0 0.0% V: 93962.5 +/- 0 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -566725 +/- 59 kJ/mol 0 0.0% Epot: -590440 +/- 59 kJ/mol 0 0.0% Ekin: 23715.1 +/- 4.4 kJ/mol 0 0.0% Evdw: 81676 +/- 29 kJ/mol 0 0.0% Ecoul: -672637 +/- 67 kJ/mol 0 0.0% Sxx: -2059 +/- 31 atm 0 0.0% Syy: -2044 +/- 17 atm 0 0.0% Szz: -2052 +/- 23 atm 0 0.0% Syz: 4.3 +/- 7.5 atm 0 0.0% Sxz: -2.8 +/- 9.4 atm 0 0.0% Sxy: 4 +/- 13 atm 0 0.0% LAMMPS stage successfully completed on 16 core(s) on Tue 19 September 2023 at 15:23:13 CST after 83209 s (23:06:49) Entire job completed on Tue 19 September 2023 at 15:23:13 CST after 83209 s (23:06:49) and running 1 tasks.