./Job.out output for 780: Na2SO4-0.5m-step 1-npt2ns-nvt2ns
Status: finished[Sat May 04 11:53:06 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/780/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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/780/pcff+.frc) Current system formula: Na40S20O2300H4440 (Na2SO115H222) 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 Stage 2.5: NVT integration for 2 ns with a timestep of 1 fs 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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/780/pcff+.frc) Current system formula: Na40S20O2300H4440 (Na2SO115H222) 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 2445 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2445 Initial Fmax: 23704.5 kJ/mol/Ang Fmax: 0.5 kJ/mol/Ang Initial Frms: 757.4 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -5721.0 atm V: 67280.4 Ang^3 rho: 1.0572 g/mL Sxx: 5863.7 atm Syy: 5564.5 atm Szz: 5734.9 atm Syz: 2.8 atm Sxz: -58.2 atm Sxy: 186.0 atm Initial Epot: 172019.9 kJ/mol Epot: -173179.5 kJ/mol a: 40.6721 Ang b: 40.6721 Ang c: 40.6721 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: 298.207 +/- 0.091 K 0 0.0% P: 0.9 +/- 5.5 atm 0 0.0% V: 66956 +/- 41 Ang^3 2000 20.0% rho: 1.06235 +/- 0.00065 g/mL 2000 20.0% Etotal: -124906 +/- 31 kJ/mol 0 0.0% a: 40.6064 +/- 0.0083 Ang 2000 20.0% b: 40.6064 +/- 0.0083 Ang 2000 20.0% c: 40.6064 +/- 0.0083 Ang 2000 20.0% 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: -141936 +/- 28 kJ/mol 0 0.0% Ekin: 17030 +/- 5.2 kJ/mol 0 0.0% Evdw: 26380 +/- 35 kJ/mol 0 0.0% Ecoul: -168603 +/- 56 kJ/mol 0 0.0% Sxx: 0.4 +/- 9.8 atm 0 0.0% Syy: -5.8 +/- 6.1 atm 0 0.0% Szz: 3 +/- 12 atm 0 0.0% Syz: 0.9 +/- 5.2 atm 0 0.0% Sxz: 2.4 +/- 6.6 atm 0 0.0% Sxy: 2.4 +/- 7.9 atm 0 0.0% Stage 2.5: 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: 298.225 +/- 0.092 K 0 0.0% P: -63 +/- 48 atm 0 0.0% V: 67356.3 +/- 1.4e-09 Ang^3 0 0.0% rho: 1.05601 +/- 0 g/mL 0 0.0% Etotal: -124828 +/- 28 kJ/mol 1000 10.0% Epot: -141859 +/- 24 kJ/mol 1000 10.0% Ekin: 17031 +/- 5.2 kJ/mol 0 0.0% Evdw: 26145 +/- 31 kJ/mol 0 0.0% Ecoul: -168302 +/- 21 kJ/mol 0 0.0% Sxx: 64 +/- 45 atm 0 0.0% Syy: 60 +/- 56 atm 0 0.0% Szz: 66 +/- 44 atm 0 0.0% Syz: 5.1 +/- 6.3 atm 0 0.0% Sxz: -7.8 +/- 5.6 atm 0 0.0% Sxy: 1.4 +/- 6.9 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Sun 05 May 2024 at 13:24:35 CST after 91880 s (25:31:20) Entire job completed on Sun 05 May 2024 at 13:24:35 CST after 91880 s (25:31:20) and running 1 tasks.