[Thu May 02 09:52:59 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/761/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/dir500/761/pcff+.frc) Current system formula: Li46Cl46O2066H4132 (Li23Cl23O1033H2066) 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/dir500/761/pcff+.frc) Current system formula: Li46Cl46O2066H4132 (Li23Cl23O1033H2066) 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: 8567.5 kJ/mol/Ang Fmax: 8.0 kJ/mol/Ang Initial Frms: 535.6 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -4739.8 atm V: 63413.1 Ang^3 rho: 1.0257 g/mL Sxx: 4487.6 atm Syy: 4670.0 atm Szz: 5061.8 atm Syz: -9.7 atm Sxz: 28.9 atm Sxy: -109.3 atm Initial Epot: 146098.9 kJ/mol Epot: -161554.7 kJ/mol a: 39.8774 Ang b: 39.8774 Ang c: 39.8774 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: 298.183 +/- 0.087 K 0 0.0% P: 4.1 +/- 7.3 atm 0 0.0% V: 64071 +/- 15 Ang^3 0 0.0% rho: 1.01519 +/- 0.00023 g/mL 0 0.0% Etotal: -116501 +/- 15 kJ/mol 0 0.0% a: 40.0147 +/- 0.0031 Ang 0 0.0% b: 40.0147 +/- 0.0031 Ang 0 0.0% c: 40.0147 +/- 0.0031 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: -132206 +/- 12 kJ/mol 0 0.0% Ekin: 15704.7 +/- 4.6 kJ/mol 0 0.0% Evdw: 26565 +/- 13 kJ/mol 0 0.0% Ecoul: -158770 +/- 20 kJ/mol 0 0.0% Sxx: -3.8 +/- 8.2 atm 0 0.0% Syy: -2 +/- 11 atm 0 0.0% Szz: -6.1 +/- 7.1 atm 0 0.0% Syz: -0.8 +/- 6.3 atm 0 0.0% Sxz: 1 +/- 4.9 atm 0 0.0% Sxy: -0.7 +/- 8.9 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Thu 02 May 2024 at 19:08:25 CST after 33320 s (9:15:20) Entire job completed on Thu 02 May 2024 at 19:08:25 CST after 33320 s (9:15:20) and running 1 tasks.