[Mon Sep 18 16:46:05 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/552/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/dir500/552/pcff+.frc) Current system formula: K40Na696Li7Mg151S31Cl983O2936H5624 (K40Na696Li7Mg151S31Cl983O2936H5624) 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 10 ps with a timestep of 1 fs 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/dir500/552/pcff+.frc) Current system formula: K40Na696Li7Mg151S31Cl983O2936H5624 (K40Na696Li7Mg151S31Cl983O2936H5624) 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: 63649.5 kJ/mol/Ang Fmax: 5029.8 kJ/mol/Ang Initial Frms: 1549.4 kJ/mol/Ang Frms: 91.9 kJ/mol/Ang P: 6258.6 atm V: 130091.4 Ang^3 rho: 1.4012 g/mL Sxx: -6501.0 atm Syy: -6665.9 atm Szz: -5608.9 atm Syz: -417.2 atm Sxz: 169.5 atm Sxy: 93.9 atm Initial Epot: 11027.1 kJ/mol Epot: -1021577.5 kJ/mol a: 32.7352 Ang b: 32.7352 Ang c: 121.4000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 0.8 kJ/mol/Ang sum_fy: -0.0 kJ/mol/Ang sum_fz: -27.5 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: 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: 298.13 +/- 0.27 K 1000 10.0% P: 190 +/- 73 atm 3000 30.0% V: 130091 +/- 0 Ang^3 0 0.0% rho: 1.40116 +/- 0 g/mL 0 0.0% Etotal: -1046940 +/- 270 kJ/mol 5000 50.0% Epot: -1073510 +/- 260 kJ/mol 5000 50.0% Ekin: 26559 +/- 24 kJ/mol 1000 10.0% Evdw: 122550 +/- 190 kJ/mol 0 0.0% Ecoul: -1197290 +/- 330 kJ/mol 5000 50.0% Sxx: -294 +/- 75 atm 2000 20.0% Syy: -690 +/- 630 atm 0 0.0% Szz: -60 +/- 220 atm 1000 10.0% Syz: 28 +/- 56 atm 0 0.0% Sxz: -42 +/- 54 atm 0 0.0% Sxy: -54 +/- 51 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: 298.24 +/- 0.48 K 0 0.0% P: 94 +/- 69 atm 0 0.0% V: 130091 +/- 0 Ang^3 0 0.0% rho: 1.40116 +/- 0 g/mL 0 0.0% Etotal: -1047830 +/- 210 kJ/mol 0 0.0% Epot: -1074400 +/- 170 kJ/mol 0 0.0% Ekin: 26569 +/- 43 kJ/mol 0 0.0% Evdw: 122650 +/- 210 kJ/mol 0 0.0% Ecoul: -1198380 +/- 340 kJ/mol 0 0.0% Sxx: -387 +/- 59 atm 2000 20.0% Syy: -360 +/- 110 atm 0 0.0% Szz: 415 +/- 73 atm 0 0.0% Syz: -3 +/- 55 atm 0 0.0% Sxz: 2 +/- 58 atm 0 0.0% Sxy: -30 +/- 27 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -1078 kJ/mol largest E_ab = -955.2 kJ/mol mean = -1012 kJ/mol mean of squares = 1.025e+06 (kJ/mol)^2 standard deviation = 22.09 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -997.1 kJ/mol largest E_ab = -905.3 kJ/mol mean = -951 kJ/mol mean of squares = 9.048e+05 (kJ/mol)^2 standard deviation = 18.45 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -81.06 kJ/mol largest E_ab = -46.76 kJ/mol mean = -61.25 kJ/mol mean of squares = 3793 (kJ/mol)^2 standard deviation = 6.438 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 16 core(s) on Mon 18 September 2023 at 16:55:07 CST after 534 s (0:08:54) Entire job completed on Mon 18 September 2023 at 16:55:07 CST after 534 s (0:08:54) and running 1 tasks.