[Wed Jul 19 16:21:55 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/361/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/dir0/361/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/dir0/361/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 54 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 54 Initial Fmax: 18568.8 kJ/mol/Ang Fmax: 4388.9 kJ/mol/Ang Initial Frms: 1172.9 kJ/mol/Ang Frms: 100.0 kJ/mol/Ang P: 5510.7 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -6204.0 atm Syy: -5561.5 atm Szz: -4766.6 atm Syz: -936.2 atm Sxz: -54.3 atm Sxy: 265.1 atm Initial Epot: 376235.8 kJ/mol Epot: -633503.4 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: 298.25 +/- 0.11 K 0 0.0% P: 2719 +/- 45 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -653080 +/- 210 kJ/mol 0 0.0% Epot: -676630 +/- 200 kJ/mol 0 0.0% Ekin: 23553.3 +/- 9 kJ/mol 0 0.0% Evdw: 93455 +/- 70 kJ/mol 1000 10.0% Ecoul: -770600 +/- 190 kJ/mol 0 0.0% Sxx: -2719 +/- 34 atm 0 0.0% Syy: -2722 +/- 58 atm 0 0.0% Szz: -2717 +/- 58 atm 0 0.0% Syz: 10 +/- 12 atm 0 0.0% Sxz: 2 +/- 11 atm 0 0.0% Sxy: -4 +/- 18 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: 298.188 +/- 0.048 K 0 0.0% P: -2.9 +/- 7.4 atm 0 0.0% V: 97484 +/- 50 Ang^3 0 0.0% rho: 1.2454 +/- 0.00064 g/mL 0 0.0% Etotal: -651631 +/- 50 kJ/mol 0 0.0% a: 46.0232 +/- 0.0079 Ang 0 0.0% b: 46.0232 +/- 0.0079 Ang 0 0.0% c: 46.0232 +/- 0.0079 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: -675179 +/- 50 kJ/mol 0 0.0% Ekin: 23548.1 +/- 3.8 kJ/mol 0 0.0% Evdw: 89029 +/- 31 kJ/mol 0 0.0% Ecoul: -764682 +/- 72 kJ/mol 0 0.0% Sxx: 16 +/- 27 atm 0 0.0% Syy: -5 +/- 20 atm 0 0.0% Szz: -2 +/- 24 atm 0 0.0% Syz: 11 +/- 13 atm 0 0.0% Sxz: -18 +/- 16 atm 0 0.0% Sxy: 4 +/- 14 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Wed 19 July 2023 at 22:57:33 CST after 23732 s (6:35:32) Entire job completed on Wed 19 July 2023 at 22:57:33 CST after 23732 s (6:35:32) and running 1 tasks.