[Mon Oct 02 08:43:37 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/610/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/dir500/610/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 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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/610/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 35 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 35 Initial Fmax: 19504.4 kJ/mol/Ang Fmax: 21169.3 kJ/mol/Ang Initial Frms: 1126.6 kJ/mol/Ang Frms: 323.8 kJ/mol/Ang P: 14481.2 atm V: 91446.3 Ang^3 rho: 1.3291 g/mL Sxx: -13422.1 atm Syy: -14644.0 atm Szz: -15377.6 atm Syz: 728.0 atm Sxz: -63.1 atm Sxy: -1357.9 atm Initial Epot: 358913.7 kJ/mol Epot: -623423.2 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: 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: 298.33 +/- 0.18 K 0 0.0% P: 3375 +/- 16 atm 1000 10.0% V: 91446.3 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.3291 +/- 0 g/mL 0 0.0% Etotal: -714030 +/- 220 kJ/mol 0 0.0% Epot: -737240 +/- 210 kJ/mol 0 0.0% Ekin: 23209 +/- 14 kJ/mol 0 0.0% Evdw: 101545 +/- 51 kJ/mol 1000 10.0% Ecoul: -839300 +/- 150 kJ/mol 0 0.0% Sxx: -3375 +/- 24 atm 1000 10.0% Syy: -3397 +/- 35 atm 0 0.0% Szz: -3366 +/- 49 atm 1000 10.0% Syz: -3 +/- 26 atm 0 0.0% Sxz: -22 +/- 22 atm 0 0.0% Sxy: -5 +/- 26 atm 0 0.0% Stage 2.5: 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: 298.177 +/- 0.056 K 0 0.0% P: -11 +/- 22 atm 1000 10.0% V: 96658 +/- 70 Ang^3 1000 10.0% rho: 1.25745 +/- 0.00091 g/mL 1000 10.0% Etotal: -712619 +/- 80 kJ/mol 0 0.0% a: 45.402 +/- 0 Ang 0 0.0% b: 32.1502 +/- 0 Ang 0 0.0% c: 66.219 +/- 0.048 Ang 1000 10.0% 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: -735817 +/- 81 kJ/mol 0 0.0% Ekin: 23197.7 +/- 4.3 kJ/mol 0 0.0% Evdw: 96065 +/- 48 kJ/mol 1000 10.0% Ecoul: -832360 +/- 130 kJ/mol 0 0.0% Sxx: 4 +/- 69 atm 0 0.0% Syy: 4 +/- 35 atm 1000 10.0% Szz: 0 +/- 11 atm 0 0.0% Syz: -5 +/- 16 atm 0 0.0% Sxz: 4 +/- 20 atm 0 0.0% Sxy: -2 +/- 20 atm 0 0.0% LAMMPS stage successfully completed on 16 core(s) on Mon 02 October 2023 at 23:12:06 CST after 52101 s (14:28:21) Entire job completed on Mon 02 October 2023 at 23:12:06 CST after 52101 s (14:28:21) and running 1 tasks.