[Tue Jul 18 12:52:50 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/355/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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/355/pcff+.frc) Current system formula: K31Na2Li10Mg326S151Cl393O4092H6976 (K31Na2Li10Mg326S151Cl393O4092H6976) The nonbond terms are handled with a cutoff at 9.5 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 constrained isotropically T is 298.2 K Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Stage 2.6: NVT integration for 2 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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/355/pcff+.frc) Current system formula: K31Na2Li10Mg326S151Cl393O4092H6976 (K31Na2Li10Mg326S151Cl393O4092H6976) The nonbond terms are handled with a cutoff at 9.5 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: 1107.7 kJ/mol/Ang Fmax: 12.9 kJ/mol/Ang Initial Frms: 252.6 kJ/mol/Ang Frms: 0.7 kJ/mol/Ang P: -3421.3 atm V: 126532.1 Ang^3 rho: 1.3193 g/mL Sxx: 5233.2 atm Syy: 2852.5 atm Szz: 2178.2 atm Syz: -140.1 atm Sxz: -100.1 atm Sxy: -990.9 atm Initial Epot: -992085.7 kJ/mol Epot: -1113117.8 kJ/mol a: 49.4686 Ang b: 51.1566 Ang c: 50.0000 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 atm with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.197 +/- 0.09 K 0 0.0% P: 4.6 +/- 6.4 atm 0 0.0% V: 121837 +/- 90 Ang^3 0 0.0% rho: 1.3701 +/- 0.001 g/mL 0 0.0% Etotal: -1039230 +/- 130 kJ/mol 5000 50.0% a: 48.849 +/- 0.012 Ang 0 0.0% b: 50.516 +/- 0.012 Ang 0 0.0% c: 49.374 +/- 0.012 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: -1070820 +/- 130 kJ/mol 5000 50.0% Ekin: 31582 +/- 9.6 kJ/mol 0 0.0% Evdw: 131295 +/- 41 kJ/mol 0 0.0% Ecoul: -1204200 +/- 200 kJ/mol 3000 30.0% Sxx: -191 +/- 59 atm 0 0.0% Syy: 409 +/- 36 atm 0 0.0% Szz: -232 +/- 42 atm 0 0.0% Syz: 18 +/- 13 atm 0 0.0% Sxz: 1 +/- 16 atm 0 0.0% Sxy: -244 +/- 34 atm 5000 50.0% 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: 298.156 +/- 0.051 K 0 0.0% P: -167 +/- 22 atm 1000 10.0% V: 122022 +/- 0 Ang^3 0 0.0% rho: 1.36802 +/- 0 g/mL 0 0.0% Etotal: -1039296 +/- 83 kJ/mol 0 0.0% Epot: -1070873 +/- 83 kJ/mol 0 0.0% Ekin: 31577.6 +/- 5.4 kJ/mol 0 0.0% Evdw: 130884 +/- 64 kJ/mol 0 0.0% Ecoul: -1203970 +/- 110 kJ/mol 1000 10.0% Sxx: -5 +/- 37 atm 1000 10.0% Syy: 562 +/- 32 atm 1000 10.0% Szz: -56 +/- 22 atm 0 0.0% Syz: 14 +/- 15 atm 0 0.0% Sxz: -1 +/- 13 atm 0 0.0% Sxy: -185 +/- 21 atm 1000 10.0% Stage 2.6: NVT integration for 2 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.188 +/- 0.054 K 0 0.0% P: -149 +/- 39 atm 0 0.0% V: 122022 +/- 0 Ang^3 0 0.0% rho: 1.36802 +/- 0 g/mL 0 0.0% Etotal: -1039458 +/- 59 kJ/mol 0 0.0% Epot: -1071039 +/- 61 kJ/mol 0 0.0% Ekin: 31581 +/- 5.7 kJ/mol 0 0.0% Evdw: 130865 +/- 86 kJ/mol 0 0.0% Ecoul: -1204060 +/- 110 kJ/mol 0 0.0% Sxx: -8 +/- 34 atm 0 0.0% Syy: 551 +/- 88 atm 0 0.0% Szz: -97 +/- 39 atm 0 0.0% Syz: -6 +/- 17 atm 0 0.0% Sxz: -11 +/- 19 atm 0 0.0% Sxy: -154 +/- 33 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 20000) -------------------------------------------------------------------- smallest E_ab = -7932 kJ/mol largest E_ab = -7166 kJ/mol mean = -7542 kJ/mol mean of squares = 5.69e+07 (kJ/mol)^2 standard deviation = 111.4 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Wed 19 July 2023 at 06:38:56 CST after 63959 s (17:45:59) Entire job completed on Wed 19 July 2023 at 06:38:56 CST after 63959 s (17:45:59) and running 1 tasks.