[Wed Sep 06 08:36:24 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/499/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/dir0/499/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/dir0/499/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 38 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 38 Initial Fmax: 32057.5 kJ/mol/Ang Fmax: 10227.7 kJ/mol/Ang Initial Frms: 1818.8 kJ/mol/Ang Frms: 206.7 kJ/mol/Ang P: 7672.0 atm V: 65360.0 Ang^3 rho: 1.3291 g/mL Sxx: -7136.5 atm Syy: -8070.3 atm Szz: -7809.0 atm Syz: 8.7 atm Sxz: -317.3 atm Sxy: -800.7 atm Initial Epot: 350295.6 kJ/mol Epot: -480407.9 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: 298.29 +/- 0.1 K 0 0.0% P: 3370 +/- 56 atm 0 0.0% V: 65360 +/- 0 Ang^3 0 0.0% rho: 1.3291 +/- 0 g/mL 0 0.0% Etotal: -510420 +/- 170 kJ/mol 0 0.0% Epot: -527010 +/- 170 kJ/mol 0 0.0% Ekin: 16584.7 +/- 5.6 kJ/mol 0 0.0% Evdw: 72767 +/- 53 kJ/mol 0 0.0% Ecoul: -600090 +/- 120 kJ/mol 0 0.0% Sxx: -3362 +/- 44 atm 0 0.0% Syy: -3357 +/- 79 atm 0 0.0% Szz: -3392 +/- 66 atm 0 0.0% Syz: 14 +/- 32 atm 0 0.0% Sxz: -20 +/- 30 atm 0 0.0% Sxy: 27 +/- 31 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: 298.14 +/- 0.1 K 0 0.0% P: 18 +/- 25 atm 0 0.0% V: 68913 +/- 51 Ang^3 0 0.0% rho: 1.26059 +/- 0.00093 g/mL 0 0.0% Etotal: -509425 +/- 58 kJ/mol 0 0.0% a: 40.2814 +/- 0 Ang 0 0.0% b: 40.2814 +/- 0 Ang 0 0.0% c: 42.471 +/- 0.031 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: -526002 +/- 59 kJ/mol 0 0.0% Ekin: 16576.5 +/- 5.7 kJ/mol 0 0.0% Evdw: 68882 +/- 32 kJ/mol 0 0.0% Ecoul: -595159 +/- 66 kJ/mol 0 0.0% Sxx: -12 +/- 62 atm 0 0.0% Syy: -37 +/- 43 atm 0 0.0% Szz: -5.5 +/- 9.2 atm 0 0.0% Syz: -14 +/- 25 atm 0 0.0% Sxz: 3 +/- 19 atm 0 0.0% Sxy: 8 +/- 38 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Wed 06 September 2023 at 14:52:08 CST after 22537 s (6:15:37) Entire job completed on Wed 06 September 2023 at 14:52:08 CST after 22537 s (6:15:37) and running 1 tasks.