[Tue Aug 29 16:42:35 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/479/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/dir0/479/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 3 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/dir0/479/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: 309.8 kJ/mol/Ang Fmax: 4.8 kJ/mol/Ang Initial Frms: 116.2 kJ/mol/Ang Frms: 0.3 kJ/mol/Ang P: -1349.2 atm V: 119945.8 Ang^3 rho: 0.4988 g/mL Sxx: 1960.7 atm Syy: 1988.5 atm Szz: 98.5 atm Syz: -16.9 atm Sxz: -22.3 atm Sxy: -49.8 atm Initial Epot: -86019.1 kJ/mol Epot: -118527.0 kJ/mol a: 39.1117 Ang b: 39.1117 Ang c: 78.4100 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 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: 298.12 +/- 0.11 K 0 0.0% P: -164.4 +/- 2.3 atm 0 0.0% V: 119946 +/- 0 Ang^3 0 0.0% rho: 0.498812 +/- 0 g/mL 0 0.0% Etotal: -72939 +/- 14 kJ/mol 0 0.0% Epot: -87808 +/- 11 kJ/mol 0 0.0% Ekin: 14868.8 +/- 5.7 kJ/mol 0 0.0% Evdw: 21187.5 +/- 8.1 kJ/mol 0 0.0% Ecoul: -108996 +/- 16 kJ/mol 0 0.0% Sxx: 215.1 +/- 4.4 atm 0 0.0% Syy: 217.6 +/- 4.7 atm 0 0.0% Szz: 60.5 +/- 3.6 atm 0 0.0% Syz: -0.6 +/- 1.7 atm 0 0.0% Sxz: -0.8 +/- 3 atm 0 0.0% Sxy: -2.6 +/- 3 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: 298.178 +/- 0.065 K 0 0.0% P: -162.5 +/- 3.3 atm 0 0.0% V: 119946 +/- 0 Ang^3 0 0.0% rho: 0.498812 +/- 0 g/mL 0 0.0% Etotal: -72931 +/- 14 kJ/mol 0 0.0% Epot: -87803 +/- 14 kJ/mol 0 0.0% Ekin: 14871.5 +/- 3.2 kJ/mol 0 0.0% Evdw: 21180.7 +/- 9.9 kJ/mol 1000 10.0% Ecoul: -108979 +/- 17 kJ/mol 1000 10.0% Sxx: 213.7 +/- 5.7 atm 0 0.0% Syy: 211.4 +/- 4.8 atm 0 0.0% Szz: 62.4 +/- 3.8 atm 0 0.0% Syz: 0.1 +/- 2.1 atm 0 0.0% Sxz: 0.8 +/- 1.8 atm 0 0.0% Sxy: 1 +/- 2.5 atm 0 0.0% Surface_Tension: 59.6 +/- 2.4 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 78.41 Angstroms (and the x and y directions are 39.11 and 39.11 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Wed 30 August 2023 at 11:09:39 CST after 66411 s (18:26:51) Entire job completed on Wed 30 August 2023 at 11:09:39 CST after 66411 s (18:26:51) and running 1 tasks.