[Wed Sep 20 02:02:25 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/560/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/dir500/560/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 atm with cell angles fixed 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 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/dir500/560/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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 61 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 61 Initial Fmax: 28786.2 kJ/mol/Ang Fmax: 3387.0 kJ/mol/Ang Initial Frms: 1234.4 kJ/mol/Ang Frms: 54.7 kJ/mol/Ang P: 676.2 atm V: 139006.3 Ang^3 rho: 1.4192 g/mL Sxx: 70.0 atm Syy: -1260.1 atm Szz: -838.5 atm Syz: 231.1 atm Sxz: -224.5 atm Sxy: -93.6 atm Initial Epot: -197549.5 kJ/mol Epot: -1310840.3 kJ/mol a: 33.7899 Ang b: 48.9160 Ang c: 84.1000 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 atm with cell angles fixed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.209 +/- 0.053 K 0 0.0% P: 0.7 +/- 6.2 atm 0 0.0% V: 138892 +/- 84 Ang^3 0 0.0% rho: 1.42038 +/- 0.00084 g/mL 0 0.0% Etotal: -1295760 +/- 280 kJ/mol 0 0.0% a: 33.4977 +/- 0.0089 Ang 0 0.0% b: 48.744 +/- 0.049 Ang 1000 10.0% c: 85.11 +/- 0.16 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: -1332700 +/- 280 kJ/mol 0 0.0% Ekin: 36938.8 +/- 6.5 kJ/mol 0 0.0% Evdw: 157650 +/- 100 kJ/mol 0 0.0% Ecoul: -1494580 +/- 360 kJ/mol 0 0.0% Sxx: 0.1 +/- 8.6 atm 0 0.0% Syy: -4.6 +/- 7.4 atm 0 0.0% Szz: 2.4 +/- 9.8 atm 0 0.0% Syz: -9 +/- 16 atm 0 0.0% Sxz: 5 +/- 17 atm 0 0.0% Sxy: 14 +/- 14 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: 298.158 +/- 0.052 K 0 0.0% P: -36 +/- 16 atm 0 0.0% V: 139066 +/- 0 Ang^3 0 0.0% rho: 1.41859 +/- 0 g/mL 0 0.0% Etotal: -1295945 +/- 88 kJ/mol 0 0.0% Epot: -1332878 +/- 85 kJ/mol 0 0.0% Ekin: 36932.6 +/- 6.5 kJ/mol 0 0.0% Evdw: 157402 +/- 69 kJ/mol 0 0.0% Ecoul: -1494460 +/- 140 kJ/mol 0 0.0% Sxx: 40 +/- 25 atm 0 0.0% Syy: -100 +/- 20 atm 0 0.0% Szz: 169 +/- 19 atm 0 0.0% Syz: 4 +/- 13 atm 0 0.0% Sxz: -1 +/- 16 atm 0 0.0% Sxy: -8 +/- 29 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -5379 kJ/mol largest E_ab = -4656 kJ/mol mean = -4988 kJ/mol mean of squares = 2.489e+07 (kJ/mol)^2 standard deviation = 106.7 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -4418 kJ/mol largest E_ab = -3902 kJ/mol mean = -4139 kJ/mol mean of squares = 1.714e+07 (kJ/mol)^2 standard deviation = 74.63 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -994.7 kJ/mol largest E_ab = -745.3 kJ/mol mean = -848.9 kJ/mol mean of squares = 7.22e+05 (kJ/mol)^2 standard deviation = 36.16 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Fri 22 September 2023 at 05:37:18 CST after 185685 s (51:34:45) Entire job completed on Fri 22 September 2023 at 05:37:18 CST after 185685 s (51:34:45) and running 1 tasks.