[Wed Aug 09 13:06:22 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/412/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 atm 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/dir0/412/pcff+.frc) Current system formula: O2000H4000 (OH2) The nonbond terms are handled with a cutoff at 14 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: 1000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 3 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 atm 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/dir0/412/pcff+.frc) Current system formula: O2000H4000 (OH2) The nonbond terms are handled with a cutoff at 14 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: 1000 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 3708.4 kJ/mol/Ang Fmax: 10.6 kJ/mol/Ang Initial Frms: 289.3 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: -1461.9 atm V: 121004.9 Ang^3 rho: 0.4944 g/mL Sxx: 2022.5 atm Syy: 2044.0 atm Szz: 319.2 atm Syz: -8.6 atm Sxz: 13.1 atm Sxy: 98.1 atm Initial Epot: -31017.7 kJ/mol Epot: -119474.5 kJ/mol a: 30.0000 Ang b: 30.0000 Ang c: 134.4498 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: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.119 +/- 0.061 K 0 0.0% P: -103.7 +/- 3.2 atm 0 0.0% V: 121005 +/- 0 Ang^3 0 0.0% rho: 0.494446 +/- 0 g/mL 0 0.0% Etotal: -73942.5 +/- 7.4 kJ/mol 0 0.0% Epot: -88811 +/- 7.5 kJ/mol 0 0.0% Ekin: 14868.5 +/- 3 kJ/mol 0 0.0% Evdw: 21321.2 +/- 9.4 kJ/mol 0 0.0% Ecoul: -110132 +/- 14 kJ/mol 0 0.0% Sxx: 134.2 +/- 5.3 atm 0 0.0% Syy: 134.9 +/- 3.9 atm 0 0.0% Szz: 41.9 +/- 3.5 atm 0 0.0% Syz: 0.5 +/- 2.1 atm 0 0.0% Sxz: 1.4 +/- 2.8 atm 0 0.0% Sxy: 1.2 +/- 2.6 atm 0 0.0% Stage 2.5: Surface tension calculation using NVT integration for 3 ns with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.241 +/- 0.067 K 0 0.0% P: -103.7 +/- 1.7 atm 0 0.0% V: 121005 +/- 0 Ang^3 0 0.0% rho: 0.494446 +/- 0 g/mL 0 0.0% Etotal: -73934.4 +/- 7.4 kJ/mol 0 0.0% Epot: -88808.9 +/- 7.7 kJ/mol 0 0.0% Ekin: 14874.6 +/- 3.3 kJ/mol 0 0.0% Evdw: 21321.3 +/- 7.4 kJ/mol 0 0.0% Ecoul: -110130 +/- 14 kJ/mol 0 0.0% Sxx: 136.6 +/- 2.8 atm 0 0.0% Syy: 131.5 +/- 4.9 atm 0 0.0% Szz: 43 +/- 3.5 atm 0 0.0% Syz: 0.2 +/- 1.9 atm 0 0.0% Sxz: 1.7 +/- 1.9 atm 0 0.0% Sxy: 1.3 +/- 2.9 atm 0 0.0% Surface_Tension: 62 +/- 3.8 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 134.4 Angstroms (and the x and y directions are 30 and 30 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Thu 10 August 2023 at 15:18:41 CST after 94333 s (26:12:13) Entire job completed on Thu 10 August 2023 at 15:18:41 CST after 94333 s (26:12:13) and running 1 tasks.