[Mon Aug 14 16:30:18 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/421/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/dir0/421/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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/dir0/421/pcff+.frc) Current system formula: K5Li10Mg171S20Cl317O2008H3856 (K5Li10Mg171S20Cl317O2008H3856) 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 57 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 57 Initial Fmax: 18084.9 kJ/mol/Ang Fmax: 25869.2 kJ/mol/Ang Initial Frms: 1317.2 kJ/mol/Ang Frms: 502.6 kJ/mol/Ang P: 6093.0 atm V: 65360.0 Ang^3 rho: 1.3291 g/mL Sxx: -5311.2 atm Syy: -6821.5 atm Szz: -6146.4 atm Syz: 438.2 atm Sxz: -648.9 atm Sxy: 66.3 atm Initial Epot: 321753.0 kJ/mol Epot: -486765.6 kJ/mol a: 40.2814 Ang b: 40.2814 Ang c: 40.2814 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: 298.21 +/- 0.17 K 0 0.0% P: 3327 +/- 35 atm 0 0.0% V: 65360 +/- 0 Ang^3 0 0.0% rho: 1.3291 +/- 0 g/mL 0 0.0% Etotal: -510130 +/- 160 kJ/mol 0 0.0% Epot: -526710 +/- 150 kJ/mol 0 0.0% Ekin: 16580 +/- 9.2 kJ/mol 0 0.0% Evdw: 72394 +/- 55 kJ/mol 0 0.0% Ecoul: -599410 +/- 160 kJ/mol 0 0.0% Sxx: -3316 +/- 68 atm 0 0.0% Syy: -3341 +/- 40 atm 0 0.0% Szz: -3325 +/- 34 atm 0 0.0% Syz: 1 +/- 22 atm 0 0.0% Sxz: 21 +/- 27 atm 0 0.0% Sxy: -15 +/- 24 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: 298.184 +/- 0.069 K 0 0.0% P: 24 +/- 31 atm 0 0.0% V: 68955 +/- 59 Ang^3 0 0.0% rho: 1.2598 +/- 0.0011 g/mL 0 0.0% Etotal: -509081 +/- 34 kJ/mol 0 0.0% a: 40.2814 +/- 0 Ang 0 0.0% b: 40.2814 +/- 0 Ang 0 0.0% c: 42.497 +/- 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: -525659 +/- 35 kJ/mol 0 0.0% Ekin: 16578.7 +/- 3.8 kJ/mol 0 0.0% Evdw: 68573 +/- 33 kJ/mol 0 0.0% Ecoul: -594508 +/- 61 kJ/mol 0 0.0% Sxx: -28 +/- 55 atm 0 0.0% Syy: -45 +/- 47 atm 0 0.0% Szz: 0 +/- 12 atm 0 0.0% Syz: -1 +/- 22 atm 0 0.0% Sxz: -3 +/- 29 atm 0 0.0% Sxy: 4 +/- 20 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Tue 15 August 2023 at 06:04:39 CST after 48849 s (13:34:09) Entire job completed on Tue 15 August 2023 at 06:04:39 CST after 48849 s (13:34:09) and running 1 tasks.