[Sun Sep 24 11:54:30 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/595/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/dir500/595/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 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed 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/dir500/595/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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 371.7 kJ/mol/Ang Fmax: 2.5 kJ/mol/Ang Initial Frms: 114.8 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: -7442.1 atm V: 143799.6 Ang^3 rho: 1.3719 g/mL Sxx: 8395.3 atm Syy: 6263.8 atm Szz: 7667.2 atm Syz: -115.0 atm Sxz: 149.3 atm Sxy: -820.2 atm Initial Epot: -1341652.8 kJ/mol Epot: -1394127.7 kJ/mol a: 33.7899 Ang b: 48.9160 Ang c: 87.0000 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 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: 298.197 +/- 0.053 K 0 0.0% P: -246 +/- 13 atm 2000 20.0% V: 138844 +/- 57 Ang^3 1000 10.0% rho: 1.42086 +/- 0.00059 g/mL 1000 10.0% Etotal: -1296071 +/- 81 kJ/mol 1000 10.0% a: 33.7899 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c: 84.002 +/- 0.035 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: -1333010 +/- 80 kJ/mol 1000 10.0% Ekin: 36937.4 +/- 6.6 kJ/mol 0 0.0% Evdw: 157502 +/- 47 kJ/mol 1000 10.0% Ecoul: -1493830 +/- 110 kJ/mol 1000 10.0% Sxx: 589 +/- 27 atm 0 0.0% Syy: 178 +/- 34 atm 1000 10.0% Szz: -3.7 +/- 6.7 atm 0 0.0% Syz: -4 +/- 23 atm 0 0.0% Sxz: 1 +/- 14 atm 0 0.0% Sxy: 29 +/- 31 atm 0 0.0% 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: 298.205 +/- 0.057 K 0 0.0% P: -350 +/- 19 atm 0 0.0% V: 139007 +/- 0 Ang^3 0 0.0% rho: 1.41919 +/- 0 g/mL 0 0.0% Etotal: -1296196 +/- 31 kJ/mol 0 0.0% Epot: -1333134 +/- 33 kJ/mol 0 0.0% Ekin: 36938.4 +/- 7 kJ/mol 0 0.0% Evdw: 157288 +/- 58 kJ/mol 0 0.0% Ecoul: -1493712 +/- 73 kJ/mol 0 0.0% Sxx: 671 +/- 24 atm 0 0.0% Syy: 285 +/- 33 atm 0 0.0% Szz: 94 +/- 18 atm 0 0.0% Syz: -7 +/- 13 atm 1000 10.0% Sxz: -3 +/- 12 atm 0 0.0% Sxy: 10 +/- 27 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -5128 kJ/mol largest E_ab = -4412 kJ/mol mean = -4776 kJ/mol mean of squares = 2.282e+07 (kJ/mol)^2 standard deviation = 112 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -4254 kJ/mol largest E_ab = -3710 kJ/mol mean = -3972 kJ/mol mean of squares = 1.579e+07 (kJ/mol)^2 standard deviation = 78.92 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -930 kJ/mol largest E_ab = -686.2 kJ/mol mean = -803.2 kJ/mol mean of squares = 6.466e+05 (kJ/mol)^2 standard deviation = 37.62 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Mon 25 September 2023 at 21:25:21 CST after 120645 s (33:30:45) Entire job completed on Mon 25 September 2023 at 21:25:21 CST after 120645 s (33:30:45) and running 1 tasks.