[Thu Sep 28 17:09:22 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/604/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/dir500/604/pcff+.frc) Current system formula: K40Na56Li7Mg151S31Cl343O2936H5624 (K40Na56Li7Mg151S31Cl343O2936H5624) 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/dir500/604/pcff+.frc) Current system formula: K40Na56Li7Mg151S31Cl343O2936H5624 (K40Na56Li7Mg151S31Cl343O2936H5624) 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 46 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 46 Initial Fmax: 36105.9 kJ/mol/Ang Fmax: 4862.6 kJ/mol/Ang Initial Frms: 1871.8 kJ/mol/Ang Frms: 88.9 kJ/mol/Ang P: 2997.6 atm V: 93962.5 Ang^3 rho: 1.2789 g/mL Sxx: -2712.6 atm Syy: -3331.9 atm Szz: -2948.5 atm Syz: 984.6 atm Sxz: 44.6 atm Sxy: 707.5 atm Initial Epot: 480088.0 kJ/mol Epot: -539580.4 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 69.2819 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: 298.25 +/- 0.082 K 0 0.0% P: 0 +/- 10 atm 0 0.0% V: 97867 +/- 57 Ang^3 0 0.0% rho: 1.2279 +/- 0.00071 g/mL 0 0.0% Etotal: -565010 +/- 130 kJ/mol 0 0.0% a: 36.8271 +/- 0 Ang 0 0.0% b: 36.8271 +/- 0 Ang 0 0.0% c: 72.161 +/- 0.042 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: -588720 +/- 130 kJ/mol 0 0.0% Ekin: 23713 +/- 6.5 kJ/mol 0 0.0% Evdw: 78427 +/- 40 kJ/mol 0 0.0% Ecoul: -667705 +/- 80 kJ/mol 0 0.0% Sxx: 0 +/- 22 atm 0 0.0% Syy: 5 +/- 13 atm 0 0.0% Szz: -4 +/- 11 atm 0 0.0% Syz: -2.9 +/- 7.8 atm 0 0.0% Sxz: -3 +/- 11 atm 0 0.0% Sxy: -3 +/- 16 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: 298.175 +/- 0.081 K 0 0.0% P: -17.1 +/- 9.8 atm 0 0.0% V: 97920.8 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.22721 +/- 0 g/mL 0 0.0% Etotal: -565157 +/- 33 kJ/mol 0 0.0% Epot: -588864 +/- 33 kJ/mol 0 0.0% Ekin: 23707 +/- 6.4 kJ/mol 0 0.0% Evdw: 78360 +/- 39 kJ/mol 0 0.0% Ecoul: -667738 +/- 60 kJ/mol 0 0.0% Sxx: 19 +/- 22 atm 0 0.0% Syy: 24 +/- 13 atm 0 0.0% Szz: 8 +/- 18 atm 0 0.0% Syz: -7 +/- 12 atm 0 0.0% Sxz: -3 +/- 11 atm 0 0.0% Sxy: -7.2 +/- 9 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Sat 30 September 2023 at 13:15:28 CST after 158752 s (44:05:52) Entire job completed on Sat 30 September 2023 at 13:15:28 CST after 158752 s (44:05:52) and running 1 tasks.