[Thu Aug 24 10:01:26 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/448/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/dir0/448/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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/dir0/448/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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 52 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 52 Initial Fmax: 27315.4 kJ/mol/Ang Fmax: 10810.9 kJ/mol/Ang Initial Frms: 1235.1 kJ/mol/Ang Frms: 193.1 kJ/mol/Ang P: 5393.8 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -6386.0 atm Syy: -5431.0 atm Szz: -4364.4 atm Syz: 277.1 atm Sxz: -638.2 atm Sxy: -498.0 atm Initial Epot: 410841.9 kJ/mol Epot: -625818.3 kJ/mol a: 39.0042 Ang b: 48.9160 Ang c: 48.6702 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: 298.24 +/- 0.11 K 0 0.0% P: 2740 +/- 31 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -653040 +/- 210 kJ/mol 0 0.0% Epot: -676590 +/- 200 kJ/mol 0 0.0% Ekin: 23552 +/- 8.8 kJ/mol 0 0.0% Evdw: 93420 +/- 73 kJ/mol 0 0.0% Ecoul: -770560 +/- 180 kJ/mol 0 0.0% Sxx: -2718 +/- 46 atm 0 0.0% Syy: -2747 +/- 40 atm 0 0.0% Szz: -2756 +/- 24 atm 0 0.0% Syz: 4 +/- 15 atm 0 0.0% Sxz: 1 +/- 22 atm 0 0.0% Sxy: -12 +/- 21 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: 298.174 +/- 0.051 K 0 0.0% P: -2 +/- 25 atm 0 0.0% V: 97438 +/- 57 Ang^3 0 0.0% rho: 1.24599 +/- 0.00073 g/mL 0 0.0% Etotal: -651666 +/- 38 kJ/mol 0 0.0% a: 39.0042 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c: 51.07 +/- 0.03 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: -675213 +/- 38 kJ/mol 0 0.0% Ekin: 23547.1 +/- 4 kJ/mol 0 0.0% Evdw: 88951 +/- 63 kJ/mol 0 0.0% Ecoul: -764666 +/- 74 kJ/mol 0 0.0% Sxx: -3 +/- 43 atm 0 0.0% Syy: 4 +/- 38 atm 0 0.0% Szz: 3.7 +/- 8.6 atm 0 0.0% Syz: 0 +/- 15 atm 0 0.0% Sxz: -10 +/- 17 atm 0 0.0% Sxy: -5 +/- 15 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Thu 24 August 2023 at 18:42:25 CST after 31253 s (8:40:53) Entire job completed on Thu 24 August 2023 at 18:42:25 CST after 31253 s (8:40:53) and running 1 tasks.