[Sun Jul 23 15:10:45 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/367/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/dir0/367/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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/dir0/367/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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 36 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 36 Initial Fmax: 14861.2 kJ/mol/Ang Fmax: 9758.9 kJ/mol/Ang Initial Frms: 1110.6 kJ/mol/Ang Frms: 189.8 kJ/mol/Ang P: 11714.1 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -13164.8 atm Syy: -10109.4 atm Szz: -11868.1 atm Syz: 218.3 atm Sxz: -778.6 atm Sxy: -126.3 atm Initial Epot: 366156.3 kJ/mol Epot: -581232.5 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 +/- 0.13 K 0 0.0% P: 2739 +/- 36 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -653100 +/- 170 kJ/mol 0 0.0% Epot: -676650 +/- 170 kJ/mol 0 0.0% Ekin: 23554 +/- 10 kJ/mol 0 0.0% Evdw: 93323 +/- 47 kJ/mol 0 0.0% Ecoul: -770520 +/- 140 kJ/mol 0 0.0% Sxx: -2713 +/- 37 atm 0 0.0% Syy: -2760 +/- 39 atm 0 0.0% Szz: -2744 +/- 43 atm 0 0.0% Syz: 3 +/- 18 atm 0 0.0% Sxz: 3 +/- 14 atm 0 0.0% Sxy: -5 +/- 16 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: 298.234 +/- 0.059 K 0 0.0% P: 6.1 +/- 7 atm 0 0.0% V: 97461 +/- 51 Ang^3 0 0.0% rho: 1.24568 +/- 0.00066 g/mL 0 0.0% Etotal: -651628 +/- 40 kJ/mol 0 0.0% a: 46.0197 +/- 0.0081 Ang 0 0.0% b: 46.0197 +/- 0.0081 Ang 0 0.0% c: 46.0197 +/- 0.0081 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: -675180 +/- 39 kJ/mol 0 0.0% Ekin: 23551.8 +/- 4.6 kJ/mol 0 0.0% Evdw: 88861 +/- 16 kJ/mol 0 0.0% Ecoul: -764533 +/- 51 kJ/mol 0 0.0% Sxx: -10 +/- 11 atm 0 0.0% Syy: -21 +/- 14 atm 0 0.0% Szz: 12 +/- 21 atm 0 0.0% Syz: 4 +/- 13 atm 0 0.0% Sxz: -16 +/- 17 atm 0 0.0% Sxy: 13 +/- 16 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Sun 23 July 2023 at 21:46:24 CST after 23733 s (6:35:33) Entire job completed on Sun 23 July 2023 at 21:46:24 CST after 23733 s (6:35:33) and running 1 tasks.