[Sat Aug 12 17:31:04 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/417/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/dir0/417/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: 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/dir0/417/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: 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 30 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 30 Initial Fmax: 15799.4 kJ/mol/Ang Fmax: 38960.8 kJ/mol/Ang Initial Frms: 1088.2 kJ/mol/Ang Frms: 612.8 kJ/mol/Ang P: 12997.4 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -14969.5 atm Syy: -12027.8 atm Szz: -11995.0 atm Syz: -993.6 atm Sxz: -290.2 atm Sxy: -522.2 atm Initial Epot: 374375.9 kJ/mol Epot: -576262.2 kJ/mol a: 45.2837 Ang b: 45.2837 Ang c: 45.2837 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: 298.26 +/- 0.15 K 0 0.0% P: 2715 +/- 25 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -652710 +/- 230 kJ/mol 0 0.0% Epot: -676260 +/- 220 kJ/mol 0 0.0% Ekin: 23554 +/- 12 kJ/mol 0 0.0% Evdw: 93074 +/- 52 kJ/mol 0 0.0% Ecoul: -769860 +/- 190 kJ/mol 0 0.0% Sxx: -2721 +/- 33 atm 0 0.0% Syy: -2711 +/- 31 atm 0 0.0% Szz: -2712 +/- 30 atm 0 0.0% Syz: 3.3 +/- 9.7 atm 0 0.0% Sxz: 1 +/- 17 atm 0 0.0% Sxy: 5 +/- 25 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: 298.249 +/- 0.062 K 0 0.0% P: 16 +/- 11 atm 0 0.0% V: 97393 +/- 65 Ang^3 0 0.0% rho: 1.24657 +/- 0.00083 g/mL 0 0.0% Etotal: -651376 +/- 44 kJ/mol 0 0.0% a: 45.2837 +/- 0 Ang 0 0.0% b: 45.2837 +/- 0 Ang 0 0.0% c: 47.494 +/- 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: -674929 +/- 43 kJ/mol 0 0.0% Ekin: 23553 +/- 4.9 kJ/mol 0 0.0% Evdw: 88718 +/- 32 kJ/mol 0 0.0% Ecoul: -764092 +/- 68 kJ/mol 0 0.0% Sxx: -7 +/- 27 atm 0 0.0% Syy: -44 +/- 14 atm 0 0.0% Szz: 2.1 +/- 8.4 atm 0 0.0% Syz: 2 +/- 12 atm 0 0.0% Sxz: -5 +/- 16 atm 0 0.0% Sxy: 13.4 +/- 7.6 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Sun 13 August 2023 at 02:24:46 CST after 32016 s (8:53:36) Entire job completed on Sun 13 August 2023 at 02:24:46 CST after 32016 s (8:53:36) and running 1 tasks.