[Thu May 02 10:03:57 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/763/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/dir500/763/pcff+.frc) Current system formula: Li177Cl177O1686H3372 (Li59Cl59O562H1124) 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/dir500/763/pcff+.frc) Current system formula: Li177Cl177O1686H3372 (Li59Cl59O562H1124) 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 1640 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 1640 Initial Fmax: 19411.7 kJ/mol/Ang Fmax: 0.3 kJ/mol/Ang Initial Frms: 871.4 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: -3287.1 atm V: 56552.9 Ang^3 rho: 1.1122 g/mL Sxx: 2994.5 atm Syy: 3293.8 atm Szz: 3572.8 atm Syz: 239.7 atm Sxz: -65.1 atm Sxy: -211.7 atm Initial Epot: 165770.8 kJ/mol Epot: -248303.6 kJ/mol a: 38.3841 Ang b: 38.3841 Ang c: 38.3841 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: 298.147 +/- 0.091 K 0 0.0% P: 2.6 +/- 5.8 atm 0 0.0% V: 59036 +/- 22 Ang^3 1000 10.0% rho: 1.06542 +/- 0.0004 g/mL 1000 10.0% Etotal: -211490 +/- 36 kJ/mol 1000 10.0% a: 38.9378 +/- 0.0048 Ang 1000 10.0% b: 38.9378 +/- 0.0048 Ang 1000 10.0% c: 38.9378 +/- 0.0048 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: -225342 +/- 37 kJ/mol 1000 10.0% Ekin: 13851.1 +/- 4.2 kJ/mol 0 0.0% Evdw: 34417 +/- 16 kJ/mol 2000 20.0% Ecoul: -259747 +/- 44 kJ/mol 2000 20.0% Sxx: -5 +/- 11 atm 0 0.0% Syy: -1 +/- 16 atm 0 0.0% Szz: -3 +/- 13 atm 0 0.0% Syz: -4 +/- 11 atm 0 0.0% Sxz: -0.1 +/- 7.3 atm 0 0.0% Sxy: -1 +/- 11 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Thu 02 May 2024 at 17:38:07 CST after 27242 s (7:34:02) Entire job completed on Thu 02 May 2024 at 17:38:07 CST after 27242 s (7:34:02) and running 1 tasks.