[Fri Jul 28 22:01:59 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/386/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/dir0/386/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) The nonbond terms are handled with a cutoff at 9.5 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 constrained isotropically 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/dir0/386/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) The nonbond terms are handled with a cutoff at 9.5 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 31 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 31 Initial Fmax: 14691.9 kJ/mol/Ang Fmax: 18989.8 kJ/mol/Ang Initial Frms: 1228.6 kJ/mol/Ang Frms: 419.7 kJ/mol/Ang P: 9621.0 atm V: 65360.0 Ang^3 rho: 1.3291 g/mL Sxx: -10450.6 atm Syy: -9933.1 atm Szz: -8479.4 atm Syz: -1597.1 atm Sxz: -320.9 atm Sxy: 310.7 atm Initial Epot: 309605.7 kJ/mol Epot: -460595.7 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: 298.25 +/- 0.15 K 0 0.0% P: 3289 +/- 43 atm 0 0.0% V: 65360 +/- 0 Ang^3 0 0.0% rho: 1.3291 +/- 0 g/mL 0 0.0% Etotal: -509920 +/- 190 kJ/mol 0 0.0% Epot: -526500 +/- 190 kJ/mol 0 0.0% Ekin: 16582.1 +/- 8.1 kJ/mol 0 0.0% Evdw: 72277 +/- 32 kJ/mol 0 0.0% Ecoul: -599120 +/- 170 kJ/mol 0 0.0% Sxx: -3266 +/- 56 atm 0 0.0% Syy: -3292 +/- 40 atm 0 0.0% Szz: -3311 +/- 67 atm 0 0.0% Syz: 8 +/- 17 atm 0 0.0% Sxz: -4 +/- 23 atm 0 0.0% Sxy: 12 +/- 28 atm 0 0.0% Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.185 +/- 0.089 K 0 0.0% P: -0.6 +/- 8 atm 0 0.0% V: 68985 +/- 43 Ang^3 1000 10.0% rho: 1.25928 +/- 0.00079 g/mL 1000 10.0% Etotal: -508860 +/- 40 kJ/mol 1000 10.0% a: 41.0126 +/- 0.0086 Ang 1000 10.0% b: 41.0126 +/- 0.0086 Ang 1000 10.0% c: 41.0126 +/- 0.0086 Ang 1000 10.0% 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: -525439 +/- 42 kJ/mol 1000 10.0% Ekin: 16578.8 +/- 4.9 kJ/mol 0 0.0% Evdw: 68459 +/- 21 kJ/mol 0 0.0% Ecoul: -594210 +/- 63 kJ/mol 0 0.0% Sxx: 1 +/- 35 atm 0 0.0% Syy: -1 +/- 26 atm 0 0.0% Szz: 2 +/- 22 atm 0 0.0% Syz: -4 +/- 23 atm 0 0.0% Sxz: -2 +/- 21 atm 0 0.0% Sxy: -17 +/- 21 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Sat 29 July 2023 at 02:51:51 CST after 17386 s (4:49:46) Entire job completed on Sat 29 July 2023 at 02:51:51 CST after 17386 s (4:49:46) and running 1 tasks.