[Fri May 03 18:30:53 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/774/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 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/dir500/774/pcff+.frc) Current system formula: O2200H4400 (OH2) The nonbond terms are handled with a simple cutoff at 12 Angstrom. The long-range van der Waals interactions are included via tail corrections. LAMMPS initialized for layer perpendicular to Z. Stage 2.2: Compress Layer using conjugate gradients and linesearch fast Target thickness: From cell c dimension Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.1 Maximum number of iterations: 5000 Maximum number of force evaluations: 10000 Equilibration for 1 ns with a timestep of 1 fs at temperature 298.2 K Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: 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 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/dir500/774/pcff+.frc) Current system formula: O2200H4400 (OH2) The nonbond terms are handled with a simple cutoff at 12 Angstrom. The long-range van der Waals interactions are included via tail corrections. LAMMPS initialized for layer perpendicular to Z. Stage 2.2: Compress Layer using conjugate gradients and linesearch fast Target thickness: From cell c dimension Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.1 Maximum number of iterations: 5000 Maximum number of force evaluations: 10000 Equilibration for 1 ns with a timestep of 1 fs at temperature 298.2 K The minimization finished after 5000 steps ending because the max iterations The final density is 0.3276, with a thickness 123.0000 Angstroms Stage 2.3: Set the velocities for 298.2 K Stage 2.4: 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: 298.27 +/- 0.17 K 0 0.0% P: -450 +/- 120 atm 0 0.0% V: 71320 +/- 400 Ang^3 0 0.0% rho: 0.9231 +/- 0.0052 g/mL 0 0.0% Etotal: -79400 +/- 1600 kJ/mol 0 0.0% Epot: -95800 +/- 1500 kJ/mol 0 0.0% Ekin: 16364.1 +/- 9.5 kJ/mol 0 0.0% Evdw: 24720 +/- 100 kJ/mol 0 0.0% Ecoul: -120500 +/- 1600 kJ/mol 0 0.0% Sxx: 650 +/- 210 atm 0 0.0% Syy: 700 +/- 210 atm 0 0.0% Szz: 12 +/- 19 atm 0 0.0% Syz: 4 +/- 13 atm 0 0.0% Sxz: 6.7 +/- 9.4 atm 0 0.0% Sxy: 55 +/- 78 atm 0 0.0% Stage 2.5: 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: 298.335 +/- 0.075 K 0 0.0% P: -440 +/- 77 atm 0 0.0% V: 71600 +/- 410 Ang^3 0 0.0% rho: 0.9196 +/- 0.0053 g/mL 0 0.0% Etotal: -80100 +/- 1100 kJ/mol 0 0.0% Epot: -96400 +/- 1100 kJ/mol 0 0.0% Ekin: 16367.6 +/- 4.1 kJ/mol 0 0.0% Evdw: 24817 +/- 100 kJ/mol 0 0.0% Ecoul: -121300 +/- 1100 kJ/mol 0 0.0% Sxx: 630 +/- 130 atm 0 0.0% Syy: 690 +/- 120 atm 0 0.0% Szz: -2 +/- 20 atm 0 0.0% Syz: 4 +/- 12 atm 0 0.0% Sxz: -6 +/- 12 atm 0 0.0% Sxy: 10 +/- 100 atm 0 0.0% Surface_Tension: 147 +/- 27 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 43 Angstroms (and the x and y directions are 40.41 and 40.41 Angstroms respectively). LAMMPS stage successfully completed on 8 core(s) on Sat 04 May 2024 at 09:18:49 CST after 53268 s (14:47:48) Entire job completed on Sat 04 May 2024 at 09:18:49 CST after 53268 s (14:47:48) and running 1 tasks.