[Tue Oct 03 17:58:27 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/615/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 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/615/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: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar 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 bar Stage 2: This LAMMPS calculation has 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/615/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 30 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 30 Initial Fmax: 12685.1 kJ/mol/Ang Fmax: 46611.3 kJ/mol/Ang Initial Frms: 1035.1 kJ/mol/Ang Frms: 706.0 kJ/mol/Ang P: 15795.8 atm V: 91446.3 Ang^3 rho: 1.3291 g/mL Sxx: -14679.9 atm Syy: -15833.3 atm Szz: -16874.1 atm Syz: 53.4 atm Sxz: -221.5 atm Sxy: 1155.5 atm Initial Epot: 370411.5 kJ/mol Epot: -600626.3 kJ/mol a: 45.4020 Ang b: 32.1502 Ang c: 62.6480 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 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: 298.3 +/- 0.16 K 0 0.0% P: 0 +/- 19 atm 0 0.0% V: 96645 +/- 71 Ang^3 0 0.0% rho: 1.25764 +/- 0.0009 g/mL 0 0.0% Etotal: -712290 +/- 260 kJ/mol 0 0.0% a: 45.402 +/- 0 Ang 0 0.0% b: 32.1502 +/- 0 Ang 0 0.0% c: 66.209 +/- 0.049 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: -735490 +/- 240 kJ/mol 0 0.0% Ekin: 23207 +/- 12 kJ/mol 0 0.0% Evdw: 95840 +/- 83 kJ/mol 0 0.0% Ecoul: -831850 +/- 270 kJ/mol 0 0.0% Sxx: -10 +/- 32 atm 0 0.0% Syy: 9 +/- 33 atm 0 0.0% Szz: 2.4 +/- 5.3 atm 0 0.0% Syz: -7 +/- 19 atm 0 0.0% Sxz: 7 +/- 15 atm 0 0.0% Sxy: -6 +/- 15 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Tue 03 October 2023 at 22:24:05 CST after 15932 s (4:25:32) Entire job completed on Tue 03 October 2023 at 22:24:05 CST after 15932 s (4:25:32) and running 1 tasks.