[Thu Sep 28 09:50:01 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/603/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/dir500/603/pcff+.frc) Current system formula: K290Na3Li11Mg482S290Cl688O4909H7498 (K290Na3Li11Mg482S290Cl688O4909H7498) 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: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: 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 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/dir500/603/pcff+.frc) Current system formula: K290Na3Li11Mg482S290Cl688O4909H7498 (K290Na3Li11Mg482S290Cl688O4909H7498) 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 2 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 2 Initial Fmax: 3074.7 kJ/mol/Ang Fmax: 24240.2 kJ/mol/Ang Initial Frms: 126.5 kJ/mol/Ang Frms: 478.5 kJ/mol/Ang P: 980167.8 atm V: 164285.9 Ang^3 rho: 1.4453 g/mL Sxx: -980806.5 atm Syy: -1009007.1 atm Szz: -950690.0 atm Syz: -2782.1 atm Sxz: 5229.3 atm Sxy: -13669.2 atm Initial Epot: 921100.2 kJ/mol Epot: 901462.1 kJ/mol a: 38.6668 Ang b: 38.6954 Ang c: 109.8000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 200.2 kJ/mol/Ang sum_fy: -19.2 kJ/mol/Ang sum_fz: 1156.3 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.231 +/- 0.083 K 0 0.0% P: 984500 +/- 22 atm 0 0.0% V: 164286 +/- 0 Ang^3 0 0.0% rho: 1.44528 +/- 0 g/mL 0 0.0% Etotal: 943520 +/- 300 kJ/mol 0 0.0% Epot: 910560 +/- 300 kJ/mol 0 0.0% Ekin: 32958 +/- 9.2 kJ/mol 0 0.0% Evdw: 3421300 +/- 100 kJ/mol 0 0.0% Ecoul: -2513500 +/- 240 kJ/mol 0 0.0% Sxx: -984690 +/- 42 atm 0 0.0% Syy: -1012909 +/- 61 atm 0 0.0% Szz: -955903 +/- 36 atm 0 0.0% Syz: -2758 +/- 15 atm 0 0.0% Sxz: 5499 +/- 15 atm 0 0.0% Sxy: -14376 +/- 27 atm 1000 10.0% Stage 2.5: 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: 298.19 +/- 0.05 K 0 0.0% P: 984456 +/- 33 atm 0 0.0% V: 164286 +/- 0 Ang^3 0 0.0% rho: 1.44528 +/- 0 g/mL 0 0.0% Etotal: 942880 +/- 110 kJ/mol 0 0.0% Epot: 909930 +/- 110 kJ/mol 0 0.0% Ekin: 32953.5 +/- 5.5 kJ/mol 0 0.0% Evdw: 3421130 +/- 110 kJ/mol 0 0.0% Ecoul: -2513855 +/- 74 kJ/mol 0 0.0% Sxx: -984697 +/- 37 atm 0 0.0% Syy: -1012702 +/- 53 atm 4000 40.0% Szz: -955883 +/- 22 atm 0 0.0% Syz: -2777 +/- 12 atm 0 0.0% Sxz: 5502 +/- 12 atm 0 0.0% Sxy: -14252 +/- 28 atm 1000 10.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1.455e+04 kJ/mol largest E_ab = -1.036e+04 kJ/mol mean = -1.238e+04 kJ/mol mean of squares = 1.546e+08 (kJ/mol)^2 standard deviation = 1146 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -8519 kJ/mol largest E_ab = -5974 kJ/mol mean = -7282 kJ/mol mean of squares = 5.344e+07 (kJ/mol)^2 standard deviation = 635.9 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -6247 kJ/mol largest E_ab = -4062 kJ/mol mean = -5099 kJ/mol mean of squares = 2.628e+07 (kJ/mol)^2 standard deviation = 526.5 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Fri 29 September 2023 at 20:31:14 CST after 124857 s (34:40:57) Entire job completed on Fri 29 September 2023 at 20:31:14 CST after 124857 s (34:40:57) and running 1 tasks.