[Fri Dec 22 08:54:08 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/722/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/dir500/722/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 4 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 53000 53000 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 53000 53000 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 53000 53000 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 53000 53000 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 53000 53000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 53000 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/dir500/722/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 2323 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2323 Initial Fmax: 5935.3 kJ/mol/Ang Fmax: 0.6 kJ/mol/Ang Initial Frms: 171.3 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -12433.8 atm V: 143340.9 Ang^3 rho: 1.3114 g/mL Sxx: 11285.6 atm Syy: 11983.4 atm Szz: 14032.4 atm Syz: -98.8 atm Sxz: -27.6 atm Sxy: -44.4 atm Initial Epot: -1466346.1 kJ/mol Epot: -1525664.2 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: -4.9 kJ/mol/Ang sum_fy: -13.0 kJ/mol/Ang sum_fz: -3.3 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: 298.13 +/- 0.15 K 0 0.0% P: -7405 +/- 13 atm 0 0.0% V: 143341 +/- 0 Ang^3 0 0.0% rho: 1.31144 +/- 0 g/mL 0 0.0% Etotal: -1449040 +/- 130 kJ/mol 1000 10.0% Epot: -1478540 +/- 100 kJ/mol 3000 30.0% Ekin: 29441 +/- 15 kJ/mol 0 0.0% Evdw: 154458 +/- 70 kJ/mol 0 0.0% Ecoul: -1633320 +/- 230 kJ/mol 0 0.0% Sxx: 6154 +/- 21 atm 0 0.0% Syy: 6997 +/- 29 atm 0 0.0% Szz: 9063 +/- 40 atm 0 0.0% Syz: -19 +/- 19 atm 0 0.0% Sxz: 12 +/- 16 atm 0 0.0% Sxy: 43 +/- 16 atm 0 0.0% Stage 2.5: NVT integration for 4 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 4000000.0 fs T: 298.208 +/- 0.072 K 0 0.0% P: -7398 +/- 21 atm 0 0.0% V: 143341 +/- 0 Ang^3 0 0.0% rho: 1.31144 +/- 0 g/mL 0 0.0% Etotal: -1449382 +/- 57 kJ/mol 1000 10.0% Epot: -1478814 +/- 62 kJ/mol 0 0.0% Ekin: 29448.3 +/- 7.1 kJ/mol 0 0.0% Evdw: 154553 +/- 68 kJ/mol 0 0.0% Ecoul: -1633810 +/- 110 kJ/mol 1000 10.0% Sxx: 6149 +/- 17 atm 0 0.0% Syy: 6948 +/- 24 atm 0 0.0% Szz: 9096 +/- 35 atm 0 0.0% Syz: 3 +/- 12 atm 0 0.0% Sxz: -1 +/- 10 atm 0 0.0% Sxy: 29 +/- 15 atm 0 0.0% 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 53000 53000 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 53000 53000 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 53000 53000 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 53000 53000 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 53000 53000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 53000 unfix 1 unfix ad1 unfix ad3 unfix ad4 unfix ad5 unfix ad6 LAMMPS stage successfully completed on 8 core(s) on Sat 23 December 2023 at 19:21:22 CST after 124027 s (34:27:07) Entire job completed on Sat 23 December 2023 at 19:21:22 CST after 124027 s (34:27:07) and running 1 tasks.