[Mon Jul 31 09:09:14 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/393/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/dir0/393/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 9.5 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 constrained isotropically 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/dir0/393/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 9.5 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 33 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 33 Initial Fmax: 28553.5 kJ/mol/Ang Fmax: 7669.6 kJ/mol/Ang Initial Frms: 1250.0 kJ/mol/Ang Frms: 165.6 kJ/mol/Ang P: 16276.0 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -16451.7 atm Syy: -16706.5 atm Szz: -15669.9 atm Syz: -683.9 atm Sxz: -325.3 atm Sxy: 865.9 atm Initial Epot: 412997.3 kJ/mol Epot: -560336.0 kJ/mol a: 45.2837 Ang b: 45.2837 Ang c: 45.2837 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: 298.29 +/- 0.18 K 0 0.0% P: 2702 +/- 28 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -652570 +/- 180 kJ/mol 0 0.0% Epot: -676120 +/- 170 kJ/mol 0 0.0% Ekin: 23556 +/- 14 kJ/mol 0 0.0% Evdw: 93269 +/- 54 kJ/mol 0 0.0% Ecoul: -769950 +/- 170 kJ/mol 0 0.0% Sxx: -2696 +/- 36 atm 0 0.0% Syy: -2700 +/- 39 atm 0 0.0% Szz: -2710 +/- 21 atm 0 0.0% Syz: -1 +/- 17 atm 0 0.0% Sxz: 0 +/- 14 atm 0 0.0% Sxy: 2 +/- 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 constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.237 +/- 0.048 K 0 0.0% P: 4 +/- 10 atm 0 0.0% V: 97443 +/- 50 Ang^3 0 0.0% rho: 1.24592 +/- 0.00064 g/mL 0 0.0% Etotal: -651121 +/- 46 kJ/mol 0 0.0% a: 46.0168 +/- 0.0079 Ang 0 0.0% b: 46.0168 +/- 0.0079 Ang 0 0.0% c: 46.0168 +/- 0.0079 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: -674673 +/- 45 kJ/mol 0 0.0% Ekin: 23552 +/- 3.8 kJ/mol 0 0.0% Evdw: 88881 +/- 33 kJ/mol 0 0.0% Ecoul: -764063 +/- 68 kJ/mol 0 0.0% Sxx: -2 +/- 17 atm 0 0.0% Syy: -10 +/- 16 atm 0 0.0% Szz: 0 +/- 15 atm 0 0.0% Syz: 4 +/- 14 atm 0 0.0% Sxz: 0 +/- 12 atm 0 0.0% Sxy: -2 +/- 13 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Mon 31 July 2023 at 15:46:51 CST after 23851 s (6:37:31) Entire job completed on Mon 31 July 2023 at 15:46:51 CST after 23851 s (6:37:31) and running 1 tasks.