[Mon Aug 28 09:33:17 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/477/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/dir0/477/pcff+.frc) Current system formula: K40Na56Li7Mg151S31Cl343O2936H5624 (K40Na56Li7Mg151S31Cl343O2936H5624) 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: NVT integration for 2 ns with a timestep of 1 fs 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/dir0/477/pcff+.frc) Current system formula: K40Na56Li7Mg151S31Cl343O2936H5624 (K40Na56Li7Mg151S31Cl343O2936H5624) 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 39 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 39 Initial Fmax: 55595.6 kJ/mol/Ang Fmax: 3727.0 kJ/mol/Ang Initial Frms: 1879.1 kJ/mol/Ang Frms: 99.6 kJ/mol/Ang P: 7623.1 atm V: 93962.5 Ang^3 rho: 1.2789 g/mL Sxx: -8137.9 atm Syy: -6742.0 atm Szz: -7989.3 atm Syz: -153.7 atm Sxz: 239.7 atm Sxy: -374.2 atm Initial Epot: 422764.7 kJ/mol Epot: -488493.4 kJ/mol a: 40.9190 Ang b: 40.9190 Ang c: 56.1183 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: 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: 298.27 +/- 0.15 K 0 0.0% P: 1990 +/- 22 atm 0 0.0% V: 93962.5 +/- 0 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -566350 +/- 180 kJ/mol 0 0.0% Epot: -590070 +/- 170 kJ/mol 0 0.0% Ekin: 23715 +/- 12 kJ/mol 0 0.0% Evdw: 81711 +/- 59 kJ/mol 0 0.0% Ecoul: -672280 +/- 190 kJ/mol 0 0.0% Sxx: -1990 +/- 25 atm 0 0.0% Syy: -1984 +/- 30 atm 0 0.0% Szz: -1996 +/- 23 atm 0 0.0% Syz: 8 +/- 10 atm 0 0.0% Sxz: 2 +/- 12 atm 0 0.0% Sxy: -1 +/- 13 atm 0 0.0% 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: 298.225 +/- 0.057 K 0 0.0% P: -3 +/- 13 atm 0 0.0% V: 97815 +/- 47 Ang^3 0 0.0% rho: 1.22855 +/- 0.00059 g/mL 0 0.0% Etotal: -565017 +/- 53 kJ/mol 0 0.0% a: 40.919 +/- 0 Ang 0 0.0% b: 40.919 +/- 0 Ang 0 0.0% c: 58.419 +/- 0.028 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: -588728 +/- 53 kJ/mol 0 0.0% Ekin: 23711 +/- 4.5 kJ/mol 0 0.0% Evdw: 78426 +/- 23 kJ/mol 0 0.0% Ecoul: -667644 +/- 65 kJ/mol 0 0.0% Sxx: 2 +/- 23 atm 0 0.0% Syy: 8 +/- 20 atm 0 0.0% Szz: 0.1 +/- 7.5 atm 0 0.0% Syz: -7.2 +/- 9.2 atm 0 0.0% Sxz: 5 +/- 13 atm 0 0.0% Sxy: -14 +/- 17 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Mon 28 August 2023 at 18:06:23 CST after 30780 s (8:33:00) Entire job completed on Mon 28 August 2023 at 18:06:23 CST after 30780 s (8:33:00) and running 1 tasks.