[Sun Aug 06 18:04:14 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/406/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/dir0/406/pcff+.frc) Current system formula: O2000H4000 (OH2) 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: 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/dir0/406/pcff+.frc) Current system formula: O2000H4000 (OH2) 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: 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: 7027.4 kJ/mol/Ang Fmax: 11.6 kJ/mol/Ang Initial Frms: 363.6 kJ/mol/Ang Frms: 0.6 kJ/mol/Ang P: -1214.9 atm V: 119542.3 Ang^3 rho: 0.5005 g/mL Sxx: 1770.6 atm Syy: 1688.5 atm Szz: 185.8 atm Syz: 103.1 atm Sxz: 23.2 atm Sxy: -161.5 atm Initial Epot: -28985.8 kJ/mol Epot: -119106.5 kJ/mol a: 30.0000 Ang b: 30.0000 Ang c: 132.8247 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: 298.185 +/- 0.07 K 0 0.0% P: -123.4 +/- 2.3 atm 0 0.0% V: 119542 +/- 0 Ang^3 0 0.0% rho: 0.500496 +/- 0 g/mL 0 0.0% Etotal: -73806 +/- 12 kJ/mol 0 0.0% Epot: -88678 +/- 10 kJ/mol 0 0.0% Ekin: 14871.8 +/- 3.5 kJ/mol 0 0.0% Evdw: 21308.9 +/- 8.5 kJ/mol 0 0.0% Ecoul: -109987 +/- 17 kJ/mol 0 0.0% Sxx: 153 +/- 4.3 atm 0 0.0% Syy: 153.3 +/- 4.5 atm 0 0.0% Szz: 64 +/- 3.7 atm 0 0.0% Syz: -0.1 +/- 2.5 atm 0 0.0% Sxz: -2.4 +/- 2.1 atm 0 0.0% Sxy: -1.8 +/- 2.7 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: 298.243 +/- 0.081 K 0 0.0% P: -124.1 +/- 3 atm 0 0.0% V: 119542 +/- 0 Ang^3 0 0.0% rho: 0.500496 +/- 0 g/mL 0 0.0% Etotal: -73808 +/- 11 kJ/mol 0 0.0% Epot: -88682.3 +/- 8 kJ/mol 0 0.0% Ekin: 14874.7 +/- 4.1 kJ/mol 0 0.0% Evdw: 21311 +/- 11 kJ/mol 0 0.0% Ecoul: -109993 +/- 16 kJ/mol 0 0.0% Sxx: 154.3 +/- 4.6 atm 0 0.0% Syy: 155.4 +/- 4.4 atm 0 0.0% Szz: 62.8 +/- 3.4 atm 0 0.0% Syz: -0.2 +/- 2.5 atm 0 0.0% Sxz: -2.4 +/- 1.8 atm 0 0.0% Sxy: -2.3 +/- 2.9 atm 0 0.0% Surface_Tension: 61.9 +/- 3 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 132.8 Angstroms (and the x and y directions are 30 and 30 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Mon 07 August 2023 at 12:02:22 CST after 64682 s (17:58:02) Entire job completed on Mon 07 August 2023 at 12:02:22 CST after 64682 s (17:58:02) and running 1 tasks.