[Fri Aug 25 13:12:49 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/451/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/dir0/451/pcff+.frc) Current system formula: K31Na2Li10Mg366S191Cl393O4492H7456 (K31Na2Li10Mg366S191Cl393O4492H7456) 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 3 ns 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: NPT integration for 2 ns 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 #------------------------------------------------------------------------------- # 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/dir0/451/pcff+.frc) Current system formula: K31Na2Li10Mg366S191Cl393O4492H7456 (K31Na2Li10Mg366S191Cl393O4492H7456) 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: 13715.4 kJ/mol/Ang Fmax: 8.0 kJ/mol/Ang Initial Frms: 487.6 kJ/mol/Ang Frms: 0.5 kJ/mol/Ang P: -6119.7 atm V: 138325.0 Ang^3 rho: 1.3165 g/mL Sxx: 7959.1 atm Syy: 4575.1 atm Szz: 5824.9 atm Syz: 116.5 atm Sxz: 107.5 atm Sxy: -940.8 atm Initial Epot: -1106749.6 kJ/mol Epot: -1255522.3 kJ/mol a: 39.0042 Ang b: 48.9160 Ang c: 72.5000 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 3 ns 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: 3000000.0 fs T: 298.181 +/- 0.074 K 0 0.0% P: 519 +/- 54 atm 4000 40.0% V: 130315 +/- 61 Ang^3 0 0.0% rho: 1.39741 +/- 0.00065 g/mL 0 0.0% Etotal: -1167768 +/- 64 kJ/mol 2000 20.0% a: 39.0042 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c: 68.302 +/- 0.032 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: -1202030 +/- 63 kJ/mol 2000 20.0% Ekin: 34257.9 +/- 8.5 kJ/mol 0 0.0% Evdw: 146220 +/- 130 kJ/mol 3000 30.0% Ecoul: -1351020 +/- 140 kJ/mol 0 0.0% Sxx: -779 +/- 97 atm 1000 10.0% Syy: -806 +/- 67 atm 5000 50.0% Szz: -2 +/- 12 atm 0 0.0% Syz: 14 +/- 10 atm 0 0.0% Sxz: -3 +/- 12 atm 0 0.0% Sxy: -1383 +/- 67 atm 2000 20.0% Stage 2.5: NPT integration for 2 ns 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: 2000000.0 fs T: 298.138 +/- 0.049 K 0 0.0% P: 329 +/- 15 atm 2000 20.0% V: 130501 +/- 66 Ang^3 1000 10.0% rho: 1.39542 +/- 0.00071 g/mL 1000 10.0% Etotal: -1167888 +/- 42 kJ/mol 0 0.0% a: 39.0042 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c: 68.399 +/- 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: -1202141 +/- 40 kJ/mol 0 0.0% Ekin: 34252.9 +/- 5.6 kJ/mol 0 0.0% Evdw: 145809 +/- 84 kJ/mol 0 0.0% Ecoul: -1350660 +/- 120 kJ/mol 0 0.0% Sxx: -458 +/- 27 atm 0 0.0% Syy: -529 +/- 35 atm 2000 20.0% Szz: -1.8 +/- 6.2 atm 0 0.0% Syz: 28 +/- 16 atm 0 0.0% Sxz: 16 +/- 23 atm 0 0.0% Sxy: -1082 +/- 33 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 20000) -------------------------------------------------------------------- smallest E_ab = -6157 kJ/mol largest E_ab = -5523 kJ/mol mean = -5829 kJ/mol mean of squares = 3.398e+07 (kJ/mol)^2 standard deviation = 89.88 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Sat 26 August 2023 at 10:00:25 CST after 74849 s (20:47:29) Entire job completed on Sat 26 August 2023 at 10:00:25 CST after 74849 s (20:47:29) and running 1 tasks.