[Sat Sep 23 18:38:59 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/589/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 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/589/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: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed 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 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/589/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 43 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 43 Initial Fmax: 18697.7 kJ/mol/Ang Fmax: 4480.1 kJ/mol/Ang Initial Frms: 1110.9 kJ/mol/Ang Frms: 106.7 kJ/mol/Ang P: 6637.5 atm V: 93962.5 Ang^3 rho: 1.2789 g/mL Sxx: -6421.2 atm Syy: -6932.9 atm Szz: -6558.4 atm Syz: -431.0 atm Sxz: -1008.0 atm Sxy: 410.6 atm Initial Epot: 401878.0 kJ/mol Epot: -512149.8 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 69.2819 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: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.266 +/- 0.1 K 0 0.0% P: 12 +/- 14 atm 0 0.0% V: 97799 +/- 62 Ang^3 0 0.0% rho: 1.22876 +/- 0.00077 g/mL 0 0.0% Etotal: -565160 +/- 120 kJ/mol 0 0.0% a: 36.8271 +/- 0 Ang 0 0.0% b: 36.8271 +/- 0 Ang 0 0.0% c: 72.11 +/- 0.046 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 90.00022 +/- 0 degree 0 0.0% Epot: -588870 +/- 120 kJ/mol 0 0.0% Ekin: 23714.3 +/- 7.9 kJ/mol 0 0.0% Evdw: 78629 +/- 46 kJ/mol 0 0.0% Ecoul: -668040 +/- 120 kJ/mol 0 0.0% Sxx: -15 +/- 24 atm 0 0.0% Syy: -24 +/- 24 atm 0 0.0% Szz: 2.9 +/- 7.5 atm 0 0.0% Syz: -10.2 +/- 9.3 atm 0 0.0% Sxz: 9 +/- 10 atm 0 0.0% Sxy: -6.2 +/- 7.1 atm 0 0.0% LAMMPS stage successfully completed on 16 core(s) on Sun 24 September 2023 at 03:49:25 CST after 33012 s (9:10:12) Entire job completed on Sun 24 September 2023 at 03:49:25 CST after 33012 s (9:10:12) and running 1 tasks.