[Tue Aug 08 16:02:17 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/410/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/dir0/410/pcff+.frc) Current system formula: O2000H4000 (OH2) The nonbond terms are handled with a cutoff at 10 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 2 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/dir0/410/pcff+.frc) Current system formula: O2000H4000 (OH2) The nonbond terms are handled with a cutoff at 10 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: 11021.6 kJ/mol/Ang Fmax: 16.6 kJ/mol/Ang Initial Frms: 456.6 kJ/mol/Ang Frms: 0.6 kJ/mol/Ang P: -1468.9 atm V: 119078.0 Ang^3 rho: 0.5024 g/mL Sxx: 2031.0 atm Syy: 2038.0 atm Szz: 337.8 atm Syz: 24.4 atm Sxz: 27.4 atm Sxy: 86.5 atm Initial Epot: -21033.6 kJ/mol Epot: -119135.5 kJ/mol a: 30.0000 Ang b: 30.0000 Ang c: 132.3089 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 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: 298.223 +/- 0.085 K 0 0.0% P: -163.7 +/- 3.8 atm 0 0.0% V: 119078 +/- 0 Ang^3 0 0.0% rho: 0.502447 +/- 0 g/mL 0 0.0% Etotal: -73552 +/- 13 kJ/mol 0 0.0% Epot: -88425 +/- 11 kJ/mol 0 0.0% Ekin: 14873.7 +/- 4.2 kJ/mol 0 0.0% Evdw: 21289 +/- 9.8 kJ/mol 0 0.0% Ecoul: -109714 +/- 19 kJ/mol 0 0.0% Sxx: 192.9 +/- 7.2 atm 0 0.0% Syy: 192.6 +/- 5.5 atm 0 0.0% Szz: 105.6 +/- 3.6 atm 0 0.0% Syz: 2.4 +/- 2.8 atm 0 0.0% Sxz: -0.4 +/- 2 atm 0 0.0% Sxy: 0.9 +/- 3.1 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: 298.212 +/- 0.053 K 0 0.0% P: -160.9 +/- 3.1 atm 0 0.0% V: 119078 +/- 0 Ang^3 0 0.0% rho: 0.502447 +/- 0 g/mL 0 0.0% Etotal: -73553 +/- 12 kJ/mol 0 0.0% Epot: -88427 +/- 12 kJ/mol 0 0.0% Ekin: 14873.1 +/- 2.6 kJ/mol 0 0.0% Evdw: 21292.6 +/- 7.2 kJ/mol 0 0.0% Ecoul: -109719 +/- 16 kJ/mol 0 0.0% Sxx: 188.4 +/- 6 atm 0 0.0% Syy: 190.1 +/- 4.7 atm 0 0.0% Szz: 104.4 +/- 2.6 atm 0 0.0% Syz: -0.5 +/- 2.3 atm 0 0.0% Sxz: -1.4 +/- 1.6 atm 0 0.0% Sxy: -0.6 +/- 2.8 atm 0 0.0% Surface_Tension: 56.9 +/- 2.3 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 132.3 Angstroms (and the x and y directions are 30 and 30 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Wed 09 August 2023 at 00:00:38 CST after 28695 s (7:58:15) Entire job completed on Wed 09 August 2023 at 00:00:38 CST after 28695 s (7:58:15) and running 1 tasks.