[Thu May 02 09:58:03 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/762/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 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/762/pcff+.frc) Current system formula: Li91Cl91O1949H3898 (Li91Cl91O1949H3898) 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 constrained isotropically 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 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/762/pcff+.frc) Current system formula: Li91Cl91O1949H3898 (Li91Cl91O1949H3898) 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 3000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 3000 Initial Fmax: 5238.7 kJ/mol/Ang Fmax: 3.9 kJ/mol/Ang Initial Frms: 486.6 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: -4638.9 atm V: 61383.0 Ang^3 rho: 1.0542 g/mL Sxx: 4487.5 atm Syy: 4523.2 atm Szz: 4906.1 atm Syz: -271.9 atm Sxz: 47.8 atm Sxy: -167.2 atm Initial Epot: 138550.4 kJ/mol Epot: -191975.8 kJ/mol a: 39.4472 Ang b: 39.4472 Ang c: 39.4472 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 constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.106 +/- 0.071 K 0 0.0% P: -3.7 +/- 9.1 atm 0 0.0% V: 62666 +/- 59 Ang^3 1000 10.0% rho: 1.03265 +/- 0.00097 g/mL 1000 10.0% Etotal: -149731 +/- 41 kJ/mol 0 0.0% a: 39.72 +/- 0.012 Ang 1000 10.0% b: 39.72 +/- 0.012 Ang 1000 10.0% c: 39.72 +/- 0.012 Ang 1000 10.0% 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: -164887 +/- 35 kJ/mol 1000 10.0% Ekin: 15165.3 +/- 3.6 kJ/mol 0 0.0% Evdw: 29478 +/- 25 kJ/mol 0 0.0% Ecoul: -194375 +/- 63 kJ/mol 0 0.0% Sxx: 4 +/- 13 atm 0 0.0% Syy: 1 +/- 14 atm 0 0.0% Szz: 6 +/- 11 atm 0 0.0% Syz: 1.7 +/- 7 atm 0 0.0% Sxz: -1.2 +/- 5.8 atm 0 0.0% Sxy: 0.5 +/- 6.3 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Thu 02 May 2024 at 18:34:32 CST after 30982 s (8:36:22) Entire job completed on Thu 02 May 2024 at 18:34:32 CST after 30982 s (8:36:22) and running 1 tasks.