[Wed Nov 08 11:04:52 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/670/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 bar Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/670/pcff+.frc) Current system formula: K150Li14Mg384S27Cl878O3671H7126 (K150Li14Mg384S27Cl878O3671H7126) 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: 3000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Stage 2.6: Custom code -- Custom code reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 6 6 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF3 subset_Layer1 adf 200 3 6 6 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 6 6 0 2.7 0 2.7 fix ad4 subset_Layer1 ave/time 1 10000 10000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 6 6 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 8 6 6 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad3 unfix ad4 unfix ad5 unfix ad6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/670/pcff+.frc) Current system formula: K150Li14Mg384S27Cl878O3671H7126 (K150Li14Mg384S27Cl878O3671H7126) 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: 3000 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 2436 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2436 Initial Fmax: 5935.3 kJ/mol/Ang Fmax: 0.8 kJ/mol/Ang Initial Frms: 171.3 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -12404.2 atm V: 143340.9 Ang^3 rho: 1.3114 g/mL Sxx: 11262.5 atm Syy: 11966.3 atm Szz: 13983.8 atm Syz: -143.5 atm Sxz: -15.7 atm Sxy: -59.7 atm Initial Epot: -1466346.1 kJ/mol Epot: -1525701.6 kJ/mol a: 45.4020 Ang b: 32.1502 Ang c: 98.2000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -5.2 kJ/mol/Ang sum_fy: -6.9 kJ/mol/Ang sum_fz: 0.5 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.2 +/- 0.14 K 0 0.0% P: -7388 +/- 31 atm 0 0.0% V: 143341 +/- 0 Ang^3 0 0.0% rho: 1.31144 +/- 0 g/mL 0 0.0% Etotal: -1448970 +/- 130 kJ/mol 2000 20.0% Epot: -1478430 +/- 130 kJ/mol 2000 20.0% Ekin: 29448 +/- 13 kJ/mol 0 0.0% Evdw: 154460 +/- 100 kJ/mol 0 0.0% Ecoul: -1633290 +/- 220 kJ/mol 1000 10.0% Sxx: 6112 +/- 28 atm 0 0.0% Syy: 6985 +/- 38 atm 0 0.0% Szz: 9067 +/- 40 atm 0 0.0% Syz: -2 +/- 21 atm 0 0.0% Sxz: 15 +/- 18 atm 0 0.0% Sxy: 69 +/- 21 atm 0 0.0% Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.205 +/- 0.084 K 0 0.0% P: -7375 +/- 17 atm 0 0.0% V: 143341 +/- 0 Ang^3 0 0.0% rho: 1.31144 +/- 0 g/mL 0 0.0% Etotal: -1449182 +/- 38 kJ/mol 1000 10.0% Epot: -1478630 +/- 43 kJ/mol 1000 10.0% Ekin: 29448 +/- 8.3 kJ/mol 0 0.0% Evdw: 154526 +/- 48 kJ/mol 0 0.0% Ecoul: -1633580 +/- 41 kJ/mol 1000 10.0% Sxx: 6092 +/- 20 atm 0 0.0% Syy: 6953 +/- 28 atm 0 0.0% Szz: 9079 +/- 23 atm 0 0.0% Syz: -7 +/- 13 atm 0 0.0% Sxz: -9.1 +/- 9.7 atm 0 0.0% Sxy: 63 +/- 16 atm 0 0.0% Group Interactions analysis for groups Layer2/Li_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -280.9 kJ/mol largest E_ab = -98.98 kJ/mol mean = -191 kJ/mol mean of squares = 3.749e+04 (kJ/mol)^2 standard deviation = 31.8 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/K_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -142.7 kJ/mol largest E_ab = -55.87 kJ/mol mean = -93.48 kJ/mol mean of squares = 8866 (kJ/mol)^2 standard deviation = 11.27 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Mg_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -9056 kJ/mol largest E_ab = -3659 kJ/mol mean = -6588 kJ/mol mean of squares = 4.416e+07 (kJ/mol)^2 standard deviation = 873.8 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Cl_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = 949.5 kJ/mol largest E_ab = 5246 kJ/mol mean = 3471 kJ/mol mean of squares = 1.254e+07 (kJ/mol)^2 standard deviation = 699.4 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/SO4 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -2.718 kJ/mol largest E_ab = 523.6 kJ/mol mean = 277.1 kJ/mol mean of squares = 8.381e+04 (kJ/mol)^2 standard deviation = 83.77 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/H2O (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -2387 kJ/mol largest E_ab = -1519 kJ/mol mean = -1992 kJ/mol mean of squares = 3.986e+06 (kJ/mol)^2 standard deviation = 135.2 kJ/mol -------------------------------------------------------------------- Stage 2.6: Custom code -- Custom code reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 6 6 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF3 subset_Layer1 adf 200 3 6 6 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 6 6 0 2.7 0 2.7 fix ad4 subset_Layer1 ave/time 1 10000 10000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 6 6 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 8 6 6 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad3 unfix ad4 unfix ad5 unfix ad6 LAMMPS stage successfully completed on 32 core(s) on Thu 09 November 2023 at 10:49:13 CST after 85454 s (23:44:14) Entire job completed on Thu 09 November 2023 at 10:49:13 CST after 85454 s (23:44:14) and running 1 tasks.