[Wed Aug 16 08:42:22 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/426/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/dir0/426/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm 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 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/dir0/426/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 24468.0 kJ/mol/Ang Fmax: 12.3 kJ/mol/Ang Initial Frms: 1258.8 kJ/mol/Ang Frms: 1.1 kJ/mol/Ang P: -711.4 atm V: 65360.0 Ang^3 rho: 1.3291 g/mL Sxx: 632.8 atm Syy: 642.9 atm Szz: 858.6 atm Syz: -98.0 atm Sxz: 229.0 atm Sxy: 26.9 atm Initial Epot: 333754.2 kJ/mol Epot: -548336.3 kJ/mol a: 40.2814 Ang b: 40.2814 Ang c: 40.2814 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: 298.2 +/- 0.1 K 0 0.0% P: 3352 +/- 23 atm 0 0.0% V: 65360 +/- 0 Ang^3 0 0.0% rho: 1.3291 +/- 0 g/mL 0 0.0% Etotal: -510360 +/- 140 kJ/mol 0 0.0% Epot: -526940 +/- 150 kJ/mol 0 0.0% Ekin: 16579.8 +/- 5.7 kJ/mol 0 0.0% Evdw: 72653 +/- 29 kJ/mol 0 0.0% Ecoul: -599890 +/- 140 kJ/mol 0 0.0% Sxx: -3347 +/- 33 atm 0 0.0% Syy: -3371 +/- 37 atm 0 0.0% Szz: -3339 +/- 45 atm 0 0.0% Syz: -8 +/- 27 atm 0 0.0% Sxz: 7 +/- 26 atm 0 0.0% Sxy: -9 +/- 24 atm 0 0.0% Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm 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: 298.232 +/- 0.06 K 0 0.0% P: 41 +/- 24 atm 0 0.0% V: 68931 +/- 57 Ang^3 0 0.0% rho: 1.2603 +/- 0.001 g/mL 0 0.0% Etotal: -509320 +/- 39 kJ/mol 0 0.0% a: 40.2814 +/- 0 Ang 0 0.0% b: 40.2814 +/- 0 Ang 0 0.0% c: 42.482 +/- 0.035 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: -525901 +/- 39 kJ/mol 0 0.0% Ekin: 16581.4 +/- 3.3 kJ/mol 0 0.0% Evdw: 68825 +/- 32 kJ/mol 0 0.0% Ecoul: -595001 +/- 64 kJ/mol 0 0.0% Sxx: -67 +/- 38 atm 0 0.0% Syy: -51 +/- 43 atm 0 0.0% Szz: -4.9 +/- 8.4 atm 0 0.0% Syz: -16 +/- 22 atm 0 0.0% Sxz: -2 +/- 23 atm 0 0.0% Sxy: -20 +/- 26 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Wed 16 August 2023 at 14:55:33 CST after 22385 s (6:13:05) Entire job completed on Wed 16 August 2023 at 14:55:33 CST after 22385 s (6:13:05) and running 1 tasks.