[Sun Jul 09 15:55:53 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/292/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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/292/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. 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 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Stage 2.6: Surface tension calculation using NVT integration for 2 ns 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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/292/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. 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 52 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 52 Initial Fmax: 18509.3 kJ/mol/Ang Fmax: 21174.1 kJ/mol/Ang Initial Frms: 1172.0 kJ/mol/Ang Frms: 385.4 kJ/mol/Ang P: 9042.9 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: -8727.8 atm Syy: -11356.1 atm Szz: -7044.8 atm Syz: -803.8 atm Sxz: 225.6 atm Sxy: 1014.3 atm Initial Epot: 400743.8 kJ/mol Epot: -583562.9 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: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.52 +/- 0.13 K 0 0.0% P: -1 +/- 16 atm 0 0.0% V: 96530 +/- 110 Ang^3 3000 30.0% rho: 1.2577 +/- 0.0015 g/mL 3000 30.0% Etotal: -593200 +/- 1900 kJ/mol 0 0.0% a: 45.873 +/- 0.018 Ang 3000 30.0% b: 45.873 +/- 0.018 Ang 3000 30.0% c: 45.873 +/- 0.018 Ang 3000 30.0% 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: -616800 +/- 1900 kJ/mol 0 0.0% Ekin: 23575 +/- 11 kJ/mol 0 0.0% Evdw: 85710 +/- 230 kJ/mol 0 0.0% Ecoul: -703200 +/- 2200 kJ/mol 0 0.0% Sxx: 1160 +/- 140 atm 5000 50.0% Syy: -300 +/- 410 atm 0 0.0% Szz: -300 +/- 220 atm 1000 10.0% Syz: 50 +/- 240 atm 0 0.0% Sxz: 280 +/- 180 atm 0 0.0% Sxy: -490 +/- 150 atm 0 0.0% Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 5000000.0 fs T: 298.474 +/- 0.07 K 0 0.0% P: -490 +/- 300 atm 0 0.0% V: 96460.3 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.2586 +/- 0 g/mL 0 0.0% Etotal: -597700 +/- 5000 kJ/mol 0 0.0% Epot: -621300 +/- 5000 kJ/mol 0 0.0% Ekin: 23570.8 +/- 5.5 kJ/mol 0 0.0% Evdw: 85395 +/- 71 kJ/mol 3000 30.0% Ecoul: -707300 +/- 4900 kJ/mol 0 0.0% Sxx: 250 +/- 160 atm 3000 30.0% Syy: 430 +/- 280 atm 0 0.0% Szz: 190 +/- 300 atm 0 0.0% Syz: 490 +/- 240 atm 0 0.0% Sxz: 1503 +/- 94 atm 4000 40.0% Sxy: -80 +/- 180 atm 0 0.0% Stage 2.6: Surface tension calculation using 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: 298.46 +/- 0.057 K 0 0.0% P: -440 +/- 260 atm 0 0.0% V: 96460.3 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.2586 +/- 0 g/mL 0 0.0% Etotal: -595600 +/- 4000 kJ/mol 0 0.0% Epot: -619200 +/- 4000 kJ/mol 0 0.0% Ekin: 23569.7 +/- 4.5 kJ/mol 0 0.0% Evdw: 85330 +/- 130 kJ/mol 0 0.0% Ecoul: -705200 +/- 3900 kJ/mol 0 0.0% Sxx: 140 +/- 240 atm 0 0.0% Syy: 480 +/- 290 atm 0 0.0% Szz: 700 +/- 320 atm 0 0.0% Syz: 873 +/- 83 atm 0 0.0% Sxz: 1450 +/- 260 atm 0 0.0% Sxy: 30 +/- 110 atm 2000 20.0% Surface_Tension: -90 +/- 41 mN/m 0 0.0% Surface Tension Note: the surface tension calculation assumes that the slab model is oriented perpendicularly to the z simulation direction. For the current system the z direction is 45.86 Angstroms (and the x and y directions are 45.86 and 45.86 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sun 09 July 2023 at 23:47:53 CST after 28314 s (7:51:54) Entire job completed on Sun 09 July 2023 at 23:47:53 CST after 28314 s (7:51:54) and running 1 tasks.