[Wed May 01 11:52:44 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/756/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/dir500/756/pcff+.frc) Current system formula: Na76S38O2261H4218 (Na4S2O119H222) 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/dir500/756/pcff+.frc) Current system formula: Na76S38O2261H4218 (Na4S2O119H222) 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 39 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 39 Initial Fmax: 23963.3 kJ/mol/Ang Fmax: 3442.4 kJ/mol/Ang Initial Frms: 1100.7 kJ/mol/Ang Frms: 70.6 kJ/mol/Ang P: -177.6 atm V: 64785.1 Ang^3 rho: 1.1122 g/mL Sxx: 652.7 atm Syy: -114.4 atm Szz: -5.4 atm Syz: 94.9 atm Sxz: -525.2 atm Sxy: 227.2 atm Initial Epot: 215512.5 kJ/mol Epot: -157725.1 kJ/mol a: 40.1629 Ang b: 40.1629 Ang c: 40.1629 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: 298.155 +/- 0.093 K 0 0.0% P: 5 +/- 4.6 atm 0 0.0% V: 64944 +/- 76 Ang^3 6000 60.0% rho: 1.1095 +/- 0.0013 g/mL 6000 60.0% Etotal: -157704 +/- 35 kJ/mol 0 0.0% a: 40.196 +/- 0.016 Ang 6000 60.0% b: 40.196 +/- 0.016 Ang 6000 60.0% c: 40.196 +/- 0.016 Ang 6000 60.0% 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: -174374 +/- 35 kJ/mol 0 0.0% Ekin: 16670 +/- 5.2 kJ/mol 0 0.0% Evdw: 26788 +/- 53 kJ/mol 6000 60.0% Ecoul: -201840 +/- 87 kJ/mol 3000 30.0% Sxx: -1.2 +/- 10 atm 0 0.0% Syy: -6.5 +/- 7.5 atm 0 0.0% Szz: -7.4 +/- 9.8 atm 0 0.0% Syz: 4.8 +/- 8 atm 0 0.0% Sxz: 0.4 +/- 9.3 atm 0 0.0% Sxy: 3.2 +/- 7.7 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Thu 02 May 2024 at 04:17:48 CST after 59096 s (16:24:56) Entire job completed on Thu 02 May 2024 at 04:17:48 CST after 59096 s (16:24:56) and running 1 tasks.