[Mon Sep 18 16:09:41 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/548/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/dir500/548/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 10 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 10 ps 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/dir500/548/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 47 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 47 Initial Fmax: 63531.0 kJ/mol/Ang Fmax: 20756.0 kJ/mol/Ang Initial Frms: 1656.2 kJ/mol/Ang Frms: 469.6 kJ/mol/Ang P: 11927.8 atm V: 93962.5 Ang^3 rho: 1.2789 g/mL Sxx: -12359.1 atm Syy: -12963.6 atm Szz: -10460.8 atm Syz: -1630.7 atm Sxz: 294.8 atm Sxy: -876.8 atm Initial Epot: 494531.4 kJ/mol Epot: -527145.3 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 87.6849 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 10 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 310 +/- 26 K 0 0.0% P: 2660 +/- 930 atm 0 0.0% V: 93962.5 +/- 0 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -564920 +/- 240 kJ/mol 4000 40.0% Epot: -588740 +/- 150 kJ/mol 5000 50.0% Ekin: 24600 +/- 2100 kJ/mol 0 0.0% Evdw: 81870 +/- 210 kJ/mol 0 0.0% Ecoul: -671010 +/- 330 kJ/mol 3000 30.0% Sxx: -2700 +/- 930 atm 0 0.0% Syy: -2670 +/- 940 atm 0 0.0% Szz: -2600 +/- 940 atm 0 0.0% Syz: -21 +/- 86 atm 0 0.0% Sxz: -36 +/- 36 atm 1000 10.0% Sxy: 102 +/- 51 atm 0 0.0% Stage 2.5: NVT integration for 10 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 298.23 +/- 0.43 K 0 0.0% P: 2077 +/- 73 atm 0 0.0% V: 93962.5 +/- 0 Ang^3 0 0.0% rho: 1.27891 +/- 0 g/mL 0 0.0% Etotal: -565680 +/- 150 kJ/mol 0 0.0% Epot: -589420 +/- 110 kJ/mol 1000 10.0% Ekin: 23711 +/- 35 kJ/mol 0 0.0% Evdw: 81910 +/- 140 kJ/mol 0 0.0% Ecoul: -671860 +/- 240 kJ/mol 0 0.0% Sxx: -2039 +/- 84 atm 0 0.0% Syy: -2120 +/- 120 atm 1000 10.0% Szz: -2109 +/- 70 atm 0 0.0% Syz: 33 +/- 53 atm 0 0.0% Sxz: 0 +/- 81 atm 0 0.0% Sxy: 91 +/- 45 atm 0 0.0% LAMMPS stage successfully completed on 16 core(s) on Mon 18 September 2023 at 16:16:49 CST after 421 s (0:07:01) Entire job completed on Mon 18 September 2023 at 16:16:49 CST after 421 s (0:07:01) and running 1 tasks.