[Tue Nov 14 16:08:57 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/676/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/dir500/676/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: 3000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs 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/dir500/676/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: 3000 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 1673 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 1673 Initial Fmax: 371.7 kJ/mol/Ang Fmax: 0.4 kJ/mol/Ang Initial Frms: 114.7 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: 330108.6 atm V: 143799.6 Ang^3 rho: 1.3719 g/mL Sxx: -313328.0 atm Syy: -332570.9 atm Szz: -344427.1 atm Syz: -7019.2 atm Sxz: 2466.8 atm Sxy: 1619.5 atm Initial Epot: -672522.4 kJ/mol Epot: -724963.4 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: 3.2 kJ/mol/Ang sum_fy: 21.9 kJ/mol/Ang sum_fz: -2.2 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.14 +/- 0.14 K 0 0.0% P: 335408 +/- 25 atm 0 0.0% V: 143800 +/- 0 Ang^3 0 0.0% rho: 1.3719 +/- 0 g/mL 0 0.0% Etotal: -631591 +/- 80 kJ/mol 1000 10.0% Epot: -665851 +/- 83 kJ/mol 1000 10.0% Ekin: 34253 +/- 16 kJ/mol 0 0.0% Evdw: 1135075 +/- 70 kJ/mol 0 0.0% Ecoul: -1803708 +/- 93 kJ/mol 1000 10.0% Sxx: -319022 +/- 31 atm 0 0.0% Syy: -337299 +/- 45 atm 0 0.0% Szz: -349904 +/- 26 atm 0 0.0% Syz: -7025 +/- 18 atm 0 0.0% Sxz: 2393 +/- 18 atm 0 0.0% Sxy: 1880 +/- 17 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: 298.179 +/- 0.043 K 0 0.0% P: 335441 +/- 26 atm 0 0.0% V: 143800 +/- 0 Ang^3 0 0.0% rho: 1.3719 +/- 0 g/mL 0 0.0% Etotal: -631857 +/- 53 kJ/mol 1000 10.0% Epot: -666114 +/- 54 kJ/mol 1000 10.0% Ekin: 34257.6 +/- 5 kJ/mol 0 0.0% Evdw: 1135257 +/- 81 kJ/mol 0 0.0% Ecoul: -1804110 +/- 140 kJ/mol 0 0.0% Sxx: -319038 +/- 39 atm 0 0.0% Syy: -337354 +/- 29 atm 0 0.0% Szz: -349931 +/- 28 atm 0 0.0% Syz: -7032 +/- 12 atm 0 0.0% Sxz: 2405 +/- 15 atm 0 0.0% Sxy: 1895 +/- 11 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Wed 15 November 2023 at 17:42:56 CST after 92025 s (25:33:45) Entire job completed on Wed 15 November 2023 at 17:42:57 CST after 92026 s (25:33:46) and running 1 tasks.