[Wed Oct 04 16:10:00 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/618/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/dir500/618/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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: 3000 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/dir500/618/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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: 3000 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: 24500.6 kJ/mol/Ang Fmax: 19871.2 kJ/mol/Ang Initial Frms: 1101.6 kJ/mol/Ang Frms: 367.9 kJ/mol/Ang P: 25798.0 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -26697.6 atm Syy: -25995.5 atm Szz: -24701.0 atm Syz: 1067.1 atm Sxz: 796.9 atm Sxy: -1269.7 atm Initial Epot: 412984.1 kJ/mol Epot: -497542.7 kJ/mol a: 35.8935 Ang b: 35.8935 Ang c: 72.0766 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: 298.28 +/- 0.22 K 0 0.0% P: -10 +/- 13 atm 0 0.0% V: 97592 +/- 52 Ang^3 0 0.0% rho: 1.24403 +/- 0.00065 g/mL 0 0.0% Etotal: -651120 +/- 170 kJ/mol 0 0.0% a: 35.8935 +/- 0 Ang 0 0.0% b: 35.8935 +/- 0 Ang 0 0.0% c: 75.75 +/- 0.04 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: -674670 +/- 160 kJ/mol 0 0.0% Ekin: 23555 +/- 17 kJ/mol 0 0.0% Evdw: 88702 +/- 35 kJ/mol 0 0.0% Ecoul: -764000 +/- 140 kJ/mol 0 0.0% Sxx: 6 +/- 22 atm 0 0.0% Syy: 29 +/- 21 atm 0 0.0% Szz: -5.1 +/- 5.9 atm 0 0.0% Syz: 9 +/- 16 atm 0 0.0% Sxz: 15 +/- 15 atm 0 0.0% Sxy: -10 +/- 16 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Wed 04 October 2023 at 20:38:40 CST after 16114 s (4:28:34) Entire job completed on Wed 04 October 2023 at 20:38:40 CST after 16114 s (4:28:34) and running 1 tasks.