[Tue Sep 19 17:28:05 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/557/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/dir500/557/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 10 ps with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Stage 2.5: NVT integration for 10 ps 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/dir500/557/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 10 ps with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 301.4 +/- 6.7 K 0 0.0% P: 9 +/- 18 atm 0 0.0% V: 140630 +/- 370 Ang^3 3000 30.0% rho: 1.4028 +/- 0.0037 g/mL 3000 30.0% Etotal: -1291230 +/- 320 kJ/mol 7000 70.0% a: 33.921 +/- 0.03 Ang 3000 30.0% b: 49.106 +/- 0.043 Ang 3000 30.0% c: 84.426 +/- 0.074 Ang 3000 30.0% 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: -1328200 +/- 300 kJ/mol 7000 70.0% Ekin: 37330 +/- 830 kJ/mol 0 0.0% Evdw: 156760 +/- 190 kJ/mol 5000 50.0% Ecoul: -1489210 +/- 460 kJ/mol 7000 70.0% Sxx: 480 +/- 110 atm 0 0.0% Syy: 42 +/- 66 atm 0 0.0% Szz: -490 +/- 130 atm 1000 10.0% Syz: 165 +/- 83 atm 1000 10.0% Sxz: -2 +/- 80 atm 0 0.0% Sxy: 17 +/- 50 atm 1000 10.0% Stage 2.5: NVT integration for 10 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 298.02 +/- 0.4 K 0 0.0% P: -564 +/- 89 atm 0 0.0% V: 140461 +/- 0 Ang^3 0 0.0% rho: 1.4045 +/- 0 g/mL 0 0.0% Etotal: -1292480 +/- 380 kJ/mol 0 0.0% Epot: -1329540 +/- 300 kJ/mol 2000 20.0% Ekin: 36916 +/- 50 kJ/mol 0 0.0% Evdw: 156060 +/- 130 kJ/mol 0 0.0% Ecoul: -1489680 +/- 330 kJ/mol 0 0.0% Sxx: 1000 +/- 86 atm 0 0.0% Syy: 459 +/- 69 atm 0 0.0% Szz: 230 +/- 150 atm 0 0.0% Syz: 60 +/- 42 atm 0 0.0% Sxz: -25 +/- 93 atm 0 0.0% Sxy: 55 +/- 37 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -5066 kJ/mol largest E_ab = -4719 kJ/mol mean = -4893 kJ/mol mean of squares = 2.395e+07 (kJ/mol)^2 standard deviation = 64.05 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -4140 kJ/mol largest E_ab = -3905 kJ/mol mean = -4028 kJ/mol mean of squares = 1.622e+07 (kJ/mol)^2 standard deviation = 44.31 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -926.4 kJ/mol largest E_ab = -813.4 kJ/mol mean = -865.3 kJ/mol mean of squares = 7.493e+05 (kJ/mol)^2 standard deviation = 22.51 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Tue 19 September 2023 at 17:41:43 CST after 809 s (0:13:29) Entire job completed on Tue 19 September 2023 at 17:41:43 CST after 809 s (0:13:29) and running 1 tasks.