[Sun Sep 24 11:15:16 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/591/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/dir500/591/pcff+.frc) Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624) 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: NPT integration for 10 ps 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 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/dir500/591/pcff+.frc) Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624) 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 361.1 kJ/mol/Ang Fmax: 3.4 kJ/mol/Ang Initial Frms: 125.9 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: -6583.3 atm V: 141184.1 Ang^3 rho: 1.4079 g/mL Sxx: 6632.9 atm Syy: 6664.8 atm Szz: 6452.3 atm Syz: 59.4 atm Sxz: 197.3 atm Sxy: -1.9 atm Initial Epot: -1200276.3 kJ/mol Epot: -1249997.1 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 104.1000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 39.3 kJ/mol/Ang sum_fy: 12.3 kJ/mol/Ang sum_fz: 95.4 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 10 ps 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: 10000 fs T: 324.59 +/- 0.34 K 1000 10.0% P: 329 +/- 21 atm 1000 10.0% V: 140440 +/- 140 Ang^3 0 0.0% rho: 1.4154 +/- 0.0014 g/mL 0 0.0% Etotal: -1171300 +/- 230 kJ/mol 1000 10.0% a: 36.8271 +/- 0 Ang 0 0.0% b: 36.8271 +/- 0 Ang 0 0.0% c: 103.549 +/- 0.1 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: -1201040 +/- 210 kJ/mol 1000 10.0% Ekin: 29742 +/- 31 kJ/mol 1000 10.0% Evdw: 134030 +/- 130 kJ/mol 1000 10.0% Ecoul: -1335600 +/- 290 kJ/mol 1000 10.0% Sxx: -500 +/- 49 atm 1000 10.0% Syy: -430 +/- 140 atm 0 0.0% Szz: -0.8 +/- 2.9 atm 0 0.0% Syz: 82 +/- 84 atm 0 0.0% Sxz: -9 +/- 54 atm 0 0.0% Sxy: -8 +/- 26 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: 298.7 +/- 1 K 0 0.0% P: -201 +/- 59 atm 0 0.0% V: 140324 +/- 0 Ang^3 0 0.0% rho: 1.41656 +/- 0 g/mL 0 0.0% Etotal: -1177850 +/- 310 kJ/mol 0 0.0% Epot: -1205220 +/- 220 kJ/mol 0 0.0% Ekin: 27373 +/- 93 kJ/mol 0 0.0% Evdw: 134320 +/- 140 kJ/mol 0 0.0% Ecoul: -1340050 +/- 240 kJ/mol 0 0.0% Sxx: 15 +/- 53 atm 0 0.0% Syy: -68 +/- 65 atm 0 0.0% Szz: 689 +/- 78 atm 1000 10.0% Syz: -12 +/- 66 atm 1000 10.0% Sxz: 5 +/- 75 atm 1000 10.0% Sxy: -49 +/- 38 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -1275 kJ/mol largest E_ab = -1169 kJ/mol mean = -1221 kJ/mol mean of squares = 1.492e+06 (kJ/mol)^2 standard deviation = 23.99 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -1197 kJ/mol largest E_ab = -1105 kJ/mol mean = -1154 kJ/mol mean of squares = 1.332e+06 (kJ/mol)^2 standard deviation = 20.5 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -88.16 kJ/mol largest E_ab = -47.52 kJ/mol mean = -67.03 kJ/mol mean of squares = 4537 (kJ/mol)^2 standard deviation = 6.704 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Sun 24 September 2023 at 11:22:21 CST after 419 s (0:06:59) Entire job completed on Sun 24 September 2023 at 11:22:21 CST after 419 s (0:06:59) and running 1 tasks.