[Fri Sep 22 11:20:25 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/587/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/dir500/587/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 dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed 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/dir500/587/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 64 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 64 Initial Fmax: 28786.2 kJ/mol/Ang Fmax: 17222.2 kJ/mol/Ang Initial Frms: 1234.4 kJ/mol/Ang Frms: 249.1 kJ/mol/Ang P: -72.1 atm V: 139006.3 Ang^3 rho: 1.4192 g/mL Sxx: 1214.1 atm Syy: -636.2 atm Szz: -361.6 atm Syz: 91.8 atm Sxz: -199.8 atm Sxy: -1033.5 atm Initial Epot: -197549.5 kJ/mol Epot: -1307085.4 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 dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 301.6 +/- 7.8 K 0 0.0% P: -480 +/- 170 atm 0 0.0% V: 141700 +/- 130 Ang^3 6000 60.0% rho: 1.3922 +/- 0.0013 g/mL 6000 60.0% Etotal: -1290930 +/- 420 kJ/mol 6000 60.0% a: 33.7899 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c: 85.733 +/- 0.08 Ang 6000 60.0% 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: -1327830 +/- 380 kJ/mol 6000 60.0% Ekin: 37350 +/- 960 kJ/mol 0 0.0% Evdw: 154320 +/- 910 kJ/mol 0 0.0% Ecoul: -1486390 +/- 580 kJ/mol 6000 60.0% Sxx: 790 +/- 270 atm 0 0.0% Syy: 660 +/- 200 atm 0 0.0% Szz: -19 +/- 39 atm 0 0.0% Syz: 50 +/- 130 atm 0 0.0% Sxz: -38 +/- 70 atm 0 0.0% Sxy: 21 +/- 51 atm 0 0.0% 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: 298.49 +/- 0.48 K 0 0.0% P: -770 +/- 100 atm 0 0.0% V: 141608 +/- 0 Ang^3 0 0.0% rho: 1.39313 +/- 0 g/mL 0 0.0% Etotal: -1292170 +/- 120 kJ/mol 1000 10.0% Epot: -1329150 +/- 130 kJ/mol 1000 10.0% Ekin: 36974 +/- 59 kJ/mol 0 0.0% Evdw: 155110 +/- 220 kJ/mol 0 0.0% Ecoul: -1487720 +/- 250 kJ/mol 1000 10.0% Sxx: 1098 +/- 95 atm 0 0.0% Syy: 886 +/- 84 atm 0 0.0% Szz: 340 +/- 140 atm 0 0.0% Syz: 14 +/- 58 atm 0 0.0% Sxz: 1 +/- 99 atm 0 0.0% Sxy: 26 +/- 40 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -5004 kJ/mol largest E_ab = -4618 kJ/mol mean = -4827 kJ/mol mean of squares = 2.33e+07 (kJ/mol)^2 standard deviation = 70.09 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -4117 kJ/mol largest E_ab = -3836 kJ/mol mean = -3987 kJ/mol mean of squares = 1.59e+07 (kJ/mol)^2 standard deviation = 51.16 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -898.6 kJ/mol largest E_ab = -781.9 kJ/mol mean = -839.2 kJ/mol mean of squares = 7.047e+05 (kJ/mol)^2 standard deviation = 23.05 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Fri 22 September 2023 at 11:28:46 CST after 495 s (0:08:15) Entire job completed on Fri 22 September 2023 at 11:28:47 CST after 496 s (0:08:16) and running 1 tasks.