./Job.out output for 779: Na2SO4-1m-NVT 1ns-ST2ns
Status: finished[Sat May 04 11:47:46 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/779/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/dir500/779/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: Set the velocities for 298.2 K Stage 2.3: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.4: Surface tension calculation using 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 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/779/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: Set the velocities for 298.2 K Stage 2.3: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.211 +/- 0.083 K 0 0.0% P: -96.6 +/- 2.3 atm 0 0.0% V: 199495 +/- 0 Ang^3 0 0.0% rho: 0.361183 +/- 0 g/mL 0 0.0% Etotal: -154992 +/- 44 kJ/mol 0 0.0% Epot: -171665 +/- 44 kJ/mol 0 0.0% Ekin: 16673.2 +/- 4.7 kJ/mol 0 0.0% Evdw: 26151 +/- 17 kJ/mol 0 0.0% Ecoul: -198424 +/- 54 kJ/mol 0 0.0% Sxx: 129.3 +/- 4 atm 0 0.0% Syy: 128.9 +/- 3.9 atm 0 0.0% Szz: 31.6 +/- 1.6 atm 0 0.0% Syz: -1.2 +/- 1 atm 0 0.0% Sxz: 0.3 +/- 1.6 atm 0 0.0% Sxy: -0.5 +/- 2.3 atm 0 0.0% Stage 2.4: Surface tension calculation using 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: 298.284 +/- 0.074 K 0 0.0% P: -98.3 +/- 2.2 atm 0 0.0% V: 199495 +/- 0 Ang^3 0 0.0% rho: 0.361183 +/- 0 g/mL 0 0.0% Etotal: -155020 +/- 25 kJ/mol 0 0.0% Epot: -171697 +/- 24 kJ/mol 0 0.0% Ekin: 16677.3 +/- 4.1 kJ/mol 0 0.0% Evdw: 26100 +/- 28 kJ/mol 0 0.0% Ecoul: -198417 +/- 37 kJ/mol 0 0.0% Sxx: 131.2 +/- 3.4 atm 0 0.0% Syy: 132.4 +/- 4.1 atm 0 0.0% Szz: 31.2 +/- 1.8 atm 0 0.0% Syz: 0.2 +/- 1.4 atm 0 0.0% Sxz: 0.8 +/- 1.4 atm 0 0.0% Sxy: 0.2 +/- 2.1 atm 0 0.0% Surface_Tension: 62.7 +/- 1.7 mN/m 0 0.0% Surface Tension Note: the surface tension calculation assumes that the slab model is oriented perpendicularly to the z simulation direction. For the current system the z direction is 123 Angstroms (and the x and y directions are 40.27 and 40.27 Angstroms respectively). LAMMPS stage successfully completed on 8 core(s) on Sun 05 May 2024 at 19:53:52 CST after 115558 s (32:05:58) Entire job completed on Sun 05 May 2024 at 19:53:52 CST after 115558 s (32:05:58) and running 1 tasks.