[Sat Sep 30 13:15:28 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/606/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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/606/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 Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs 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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/606/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 58 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 58 Initial Fmax: 32776.4 kJ/mol/Ang Fmax: 8124.8 kJ/mol/Ang Initial Frms: 1586.6 kJ/mol/Ang Frms: 134.4 kJ/mol/Ang P: 5538.5 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -5798.1 atm Syy: -5084.2 atm Szz: -5733.4 atm Syz: -227.7 atm Sxz: 261.3 atm Sxy: 369.3 atm Initial Epot: 434880.6 kJ/mol Epot: -625875.3 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: 298.231 +/- 0.099 K 0 0.0% P: 3 +/- 18 atm 0 0.0% V: 97469 +/- 78 Ang^3 0 0.0% rho: 1.24559 +/- 0.00099 g/mL 0 0.0% Etotal: -651070 +/- 250 kJ/mol 0 0.0% a: 35.8935 +/- 0 Ang 0 0.0% b: 35.8935 +/- 0 Ang 0 0.0% c: 75.655 +/- 0.061 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: -674620 +/- 240 kJ/mol 0 0.0% Ekin: 23551.6 +/- 7.8 kJ/mol 0 0.0% Evdw: 88860 +/- 85 kJ/mol 0 0.0% Ecoul: -764060 +/- 260 kJ/mol 0 0.0% Sxx: -15 +/- 30 atm 0 0.0% Syy: 6 +/- 29 atm 0 0.0% Szz: 1.1 +/- 6.9 atm 0 0.0% Syz: -10 +/- 11 atm 0 0.0% Sxz: -11 +/- 17 atm 0 0.0% Sxy: 8 +/- 9.3 atm 0 0.0% Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.181 +/- 0.06 K 0 0.0% P: -280 +/- 17 atm 0 0.0% V: 98081.7 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.2378 +/- 0 g/mL 0 0.0% Etotal: -651065 +/- 52 kJ/mol 0 0.0% Epot: -674613 +/- 52 kJ/mol 0 0.0% Ekin: 23547.6 +/- 4.8 kJ/mol 0 0.0% Evdw: 88378 +/- 31 kJ/mol 0 0.0% Ecoul: -763490 +/- 59 kJ/mol 0 0.0% Sxx: 267 +/- 17 atm 0 0.0% Syy: 281 +/- 20 atm 0 0.0% Szz: 293 +/- 35 atm 0 0.0% Syz: -5.9 +/- 8.7 atm 0 0.0% Sxz: 5 +/- 12 atm 0 0.0% Sxy: 0 +/- 19 atm 0 0.0% LAMMPS stage successfully completed on 16 core(s) on Sun 01 October 2023 at 18:46:02 CST after 106226 s (29:30:26) Entire job completed on Sun 01 October 2023 at 18:46:02 CST after 106226 s (29:30:26) and running 1 tasks.