[Thu Sep 07 09:06:04 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/503/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/dir500/503/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/dir500/503/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 34 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 34 Initial Fmax: 29547.7 kJ/mol/Ang Fmax: 54562.4 kJ/mol/Ang Initial Frms: 1361.8 kJ/mol/Ang Frms: 883.9 kJ/mol/Ang P: 8957.5 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -7652.6 atm Syy: -8717.5 atm Szz: -10502.3 atm Syz: 594.2 atm Sxz: 432.7 atm Sxy: 1270.7 atm Initial Epot: 402758.9 kJ/mol Epot: -574558.8 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: 298.25 +/- 0.18 K 0 0.0% P: 2751 +/- 37 atm 0 0.0% V: 92859.5 +/- 0 Ang^3 0 0.0% rho: 1.30741 +/- 0 g/mL 0 0.0% Etotal: -653480 +/- 190 kJ/mol 0 0.0% Epot: -677030 +/- 180 kJ/mol 0 0.0% Ekin: 23553 +/- 15 kJ/mol 0 0.0% Evdw: 93689 +/- 73 kJ/mol 0 0.0% Ecoul: -771250 +/- 170 kJ/mol 0 0.0% Sxx: -2746 +/- 40 atm 0 0.0% Syy: -2750 +/- 47 atm 0 0.0% Szz: -2757 +/- 36 atm 0 0.0% Syz: 1 +/- 16 atm 0 0.0% Sxz: 0 +/- 19 atm 0 0.0% Sxy: 5 +/- 17 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: 298.19 +/- 0.071 K 0 0.0% P: 2 +/- 20 atm 0 0.0% V: 97442 +/- 68 Ang^3 0 0.0% rho: 1.24593 +/- 0.00087 g/mL 0 0.0% Etotal: -652053 +/- 53 kJ/mol 1000 10.0% a: 45.2837 +/- 0 Ang 0 0.0% b: 45.2837 +/- 0 Ang 0 0.0% c: 47.518 +/- 0.033 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: -675601 +/- 52 kJ/mol 1000 10.0% Ekin: 23548.3 +/- 5.6 kJ/mol 0 0.0% Evdw: 89238 +/- 53 kJ/mol 0 0.0% Ecoul: -765340 +/- 110 kJ/mol 0 0.0% Sxx: -7 +/- 35 atm 0 0.0% Syy: -8 +/- 29 atm 0 0.0% Szz: 7.6 +/- 7.7 atm 0 0.0% Syz: -12 +/- 10 atm 0 0.0% Sxz: -1 +/- 12 atm 0 0.0% Sxy: -8 +/- 15 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Thu 07 September 2023 at 18:02:55 CST after 32205 s (8:56:45) Entire job completed on Thu 07 September 2023 at 18:02:55 CST after 32205 s (8:56:45) and running 1 tasks.