[Fri May 03 10:38:43 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/764/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 bar 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/dir500/764/pcff+.frc) Current system formula: O2200H4400 (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: 3000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell constrained isotropically T is 298.2 K Stage 2.5: 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 P = 1 bar 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/dir500/764/pcff+.frc) Current system formula: O2200H4400 (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: 3000 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 1978 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 1978 Initial Fmax: 9030.0 kJ/mol/Ang Fmax: 0.5 kJ/mol/Ang Initial Frms: 456.3 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -5275.3 atm V: 66008.1 Ang^3 rho: 0.9971 g/mL Sxx: 5355.4 atm Syy: 5201.7 atm Szz: 5268.7 atm Syz: -18.5 atm Sxz: 301.1 atm Sxy: 76.8 atm Initial Epot: 140179.0 kJ/mol Epot: -130491.1 kJ/mol a: 40.4141 Ang b: 40.4141 Ang c: 40.4141 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: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.183 +/- 0.095 K 0 0.0% P: 3 +/- 4.6 atm 0 0.0% V: 66073 +/- 14 Ang^3 0 0.0% rho: 0.9961 +/- 0.00022 g/mL 0 0.0% Etotal: -83021 +/- 11 kJ/mol 0 0.0% a: 40.4272 +/- 0.0029 Ang 0 0.0% b: 40.4272 +/- 0.0029 Ang 0 0.0% c: 40.4272 +/- 0.0029 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 90.00022 +/- 0 degree 0 0.0% Epot: -99380.6 +/- 8.4 kJ/mol 0 0.0% Ekin: 16359.2 +/- 5.2 kJ/mol 0 0.0% Evdw: 23685 +/- 12 kJ/mol 0 0.0% Ecoul: -123065 +/- 17 kJ/mol 0 0.0% Sxx: -2.2 +/- 9.5 atm 0 0.0% Syy: -4.8 +/- 7.8 atm 0 0.0% Szz: -2 +/- 7.9 atm 0 0.0% Syz: -1.2 +/- 4.8 atm 0 0.0% Sxz: -2.2 +/- 6.3 atm 0 0.0% Sxy: 1.4 +/- 3.8 atm 0 0.0% Stage 2.5: 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: 298.246 +/- 0.083 K 0 0.0% P: -0.1 +/- 5.8 atm 0 0.0% V: 66053.4 +/- 2.6e-10 Ang^3 0 0.0% rho: 0.996367 +/- 0 g/mL 0 0.0% Etotal: -83019 +/- 20 kJ/mol 0 0.0% Epot: -99382 +/- 19 kJ/mol 0 0.0% Ekin: 16362.7 +/- 4.6 kJ/mol 0 0.0% Evdw: 23672 +/- 14 kJ/mol 0 0.0% Ecoul: -123054 +/- 30 kJ/mol 0 0.0% Sxx: 0.7 +/- 8.3 atm 0 0.0% Syy: 0.6 +/- 6.7 atm 0 0.0% Szz: -1 +/- 11 atm 0 0.0% Syz: -5.3 +/- 4.1 atm 0 0.0% Sxz: 1.4 +/- 5.8 atm 0 0.0% Sxy: -4.3 +/- 5 atm 0 0.0% LAMMPS stage successfully completed on 8 core(s) on Sat 04 May 2024 at 04:54:03 CST after 65714 s (18:15:14) Entire job completed on Sat 04 May 2024 at 04:54:03 CST after 65714 s (18:15:14) and running 1 tasks.