[Fri Sep 08 17:59:20 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/509/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/dir500/509/pcff+.frc) Current system formula: K6Li14Mg240S27Cl446O2807H5398 (K6Li14Mg240S27Cl446O2807H5398) 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 2 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed 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/dir500/509/pcff+.frc) Current system formula: K6Li14Mg240S27Cl446O2807H5398 (K6Li14Mg240S27Cl446O2807H5398) 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 31 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 31 Initial Fmax: 38139.1 kJ/mol/Ang Fmax: 6741.2 kJ/mol/Ang Initial Frms: 2497.7 kJ/mol/Ang Frms: 151.2 kJ/mol/Ang P: 39720.6 atm V: 87908.5 Ang^3 rho: 1.3826 g/mL Sxx: -39626.7 atm Syy: -39917.1 atm Szz: -39618.0 atm Syz: -274.9 atm Sxz: 507.2 atm Sxy: -886.1 atm Initial Epot: 766888.5 kJ/mol Epot: -584269.9 kJ/mol a: 28.0207 Ang b: 49.0945 Ang c: 69.1000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 67.64 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: 298.29 +/- 0.2 K 0 0.0% P: 6807 +/- 30 atm 0 0.0% V: 87908.5 +/- 0 Ang^3 0 0.0% rho: 1.38259 +/- 0 g/mL 0 0.0% Etotal: -714640 +/- 220 kJ/mol 0 0.0% Epot: -737840 +/- 210 kJ/mol 0 0.0% Ekin: 23206 +/- 16 kJ/mol 0 0.0% Evdw: 106271 +/- 53 kJ/mol 0 0.0% Ecoul: -844580 +/- 200 kJ/mol 0 0.0% Sxx: -6795 +/- 55 atm 0 0.0% Syy: -6794 +/- 43 atm 0 0.0% Szz: -6833 +/- 50 atm 0 0.0% Syz: -22 +/- 24 atm 0 0.0% Sxz: -14 +/- 28 atm 0 0.0% Sxy: 26 +/- 30 atm 0 0.0% Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.188 +/- 0.088 K 0 0.0% P: -14 +/- 53 atm 0 0.0% V: 96700 +/- 150 Ang^3 0 0.0% rho: 1.2569 +/- 0.002 g/mL 0 0.0% Etotal: -712491 +/- 55 kJ/mol 0 0.0% a: 28.0207 +/- 0 Ang 0 0.0% b: 46.3527 +/- 0 Ang 0 0.0% c: 76.01 +/- 0.12 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 101.6255 +/- 0 degree 0 0.0% Epot: -735690 +/- 51 kJ/mol 0 0.0% Ekin: 23198.6 +/- 6.8 kJ/mol 0 0.0% Evdw: 95722 +/- 88 kJ/mol 0 0.0% Ecoul: -831850 +/- 130 kJ/mol 0 0.0% Sxx: 30 +/- 86 atm 0 0.0% Syy: 10 +/- 77 atm 0 0.0% Szz: 0.9 +/- 6.6 atm 0 0.0% Syz: 10 +/- 14 atm 0 0.0% Sxz: -10 +/- 22 atm 0 0.0% Sxy: 11 +/- 12 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Sat 09 September 2023 at 03:34:36 CST after 34510 s (9:35:10) Entire job completed on Sat 09 September 2023 at 03:34:36 CST after 34510 s (9:35:10) and running 1 tasks.