[Mon Aug 28 18:37:25 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/478/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/dir0/478/pcff+.frc) Current system formula: K40Na1856Li7Mg151S31Cl2143O2936H5624 (K40Na1856Li7Mg151S31Cl2143O2936H5624) 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: 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 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/dir0/478/pcff+.frc) Current system formula: K40Na1856Li7Mg151S31Cl2143O2936H5624 (K40Na1856Li7Mg151S31Cl2143O2936H5624) 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: 12306.4 kJ/mol/Ang Fmax: 4.1 kJ/mol/Ang Initial Frms: 261.9 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: -5390.9 atm V: 187528.8 Ang^3 rho: 1.5723 g/mL Sxx: 5016.1 atm Syy: 5170.7 atm Szz: 5985.8 atm Syz: -162.2 atm Sxz: 168.9 atm Sxy: 67.2 atm Initial Epot: -1950493.6 kJ/mol Epot: -2010786.6 kJ/mol a: 40.9190 Ang b: 40.9190 Ang c: 112.0000 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 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: 298.183 +/- 0.056 K 0 0.0% P: 1878 +/- 11 atm 0 0.0% V: 187127 +/- 60 Ang^3 0 0.0% rho: 1.57569 +/- 0.00051 g/mL 0 0.0% Etotal: -1919672 +/- 87 kJ/mol 0 0.0% a: 40.919 +/- 0 Ang 0 0.0% b: 40.919 +/- 0 Ang 0 0.0% c: 111.76 +/- 0.036 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: -1956767 +/- 90 kJ/mol 0 0.0% Ekin: 37095.6 +/- 6.9 kJ/mol 0 0.0% Evdw: 208267 +/- 43 kJ/mol 0 0.0% Ecoul: -2165530 +/- 130 kJ/mol 0 0.0% Sxx: -2814 +/- 19 atm 0 0.0% Syy: -2823 +/- 15 atm 0 0.0% Szz: 2.3 +/- 6.8 atm 0 0.0% Syz: 4.4 +/- 9 atm 0 0.0% Sxz: 2 +/- 15 atm 0 0.0% Sxy: -1.9 +/- 6.8 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: 298.204 +/- 0.057 K 0 0.0% P: 1766.8 +/- 9.3 atm 0 0.0% V: 187465 +/- 0 Ang^3 0 0.0% rho: 1.57284 +/- 0 g/mL 0 0.0% Etotal: -1919575 +/- 66 kJ/mol 0 0.0% Epot: -1956701 +/- 53 kJ/mol 2000 20.0% Ekin: 37098.2 +/- 7.1 kJ/mol 0 0.0% Evdw: 207868 +/- 30 kJ/mol 0 0.0% Ecoul: -2165001 +/- 63 kJ/mol 0 0.0% Sxx: -2715.6 +/- 9.8 atm 0 0.0% Syy: -2722 +/- 10 atm 0 0.0% Szz: 138 +/- 17 atm 0 0.0% Syz: -2 +/- 13 atm 0 0.0% Sxz: 3 +/- 13 atm 0 0.0% Sxy: 6.3 +/- 5.7 atm 0 0.0% Group Interactions analysis for groups solution1/NaCl (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1771 kJ/mol largest E_ab = -1525 kJ/mol mean = -1648 kJ/mol mean of squares = 2.715e+06 (kJ/mol)^2 standard deviation = 29.5 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Tue 29 August 2023 at 21:19:52 CST after 96141 s (26:42:21) Entire job completed on Tue 29 August 2023 at 21:19:52 CST after 96141 s (26:42:21) and running 1 tasks.