[Fri Jun 30 13:12:10 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/126/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.15 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/dir0/126/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) 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. LAMMPS initialized for layer perpendicular to Z. 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 298.15 K Stage 2.4: NVT integration for 200 ps with a timestep of 1 fs T is 298.15 K Stage 2.5: Surface tension calculation using NVT integration for 200 ps with a timestep of 1 fs, T is 298.15 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.15 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/dir0/126/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) 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. LAMMPS initialized for layer perpendicular to Z. 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 34 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 34 Initial Fmax: 52043.9 kJ/mol/Ang Fmax: 29398.3 kJ/mol/Ang Initial Frms: 3475.2 kJ/mol/Ang Frms: 327.1 kJ/mol/Ang P: 28769.6 atm V: 291512.8 Ang^3 rho: 1.2493 g/mL Sxx: -28830.2 atm Syy: -30947.1 atm Szz: -26531.4 atm Syz: 264.2 atm Sxz: -1675.1 atm Sxy: 696.7 atm Initial Epot: 4024440.8 kJ/mol Epot: -1456288.1 kJ/mol a: 79.1497 Ang b: 76.7349 Ang c: 47.9972 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 298.15 K Stage 2.4: NVT integration for 200 ps with a timestep of 1 fs T is 298.15 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 300 +/- 3.9 K 0 0.0% P: -530 +/- 210 atm 0 0.0% V: 330500 +/- 2300 Ang^3 2000 20.0% rho: 1.102 +/- 0.0077 g/mL 2000 20.0% Etotal: -1880700 +/- 6600 kJ/mol 0 0.0% Epot: -1951800 +/- 6700 kJ/mol 0 0.0% Ekin: 71070 +/- 930 kJ/mol 0 0.0% Evdw: 265420 +/- 360 kJ/mol 0 0.0% Ecoul: -2219500 +/- 6700 kJ/mol 0 0.0% Sxx: 1000 +/- 320 atm 0 0.0% Syy: 620 +/- 280 atm 0 0.0% Szz: -16 +/- 44 atm 0 0.0% Syz: 1.4 +/- 4.1 atm 0 0.0% Sxz: 0.3 +/- 4.3 atm 0 0.0% Sxy: -5 +/- 59 atm 2000 20.0% Stage 2.5: Surface tension calculation using NVT integration for 200 ps with a timestep of 1 fs, T is 298.15 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 298.349 +/- 0.049 K 0 0.0% P: -530 +/- 120 atm 0 0.0% V: 326200 +/- 1300 Ang^3 1000 10.0% rho: 1.1167 +/- 0.0043 g/mL 1000 10.0% Etotal: -1869200 +/- 4700 kJ/mol 0 0.0% Epot: -1939900 +/- 4700 kJ/mol 0 0.0% Ekin: 70683 +/- 12 kJ/mol 0 0.0% Evdw: 265210 +/- 340 kJ/mol 0 0.0% Ecoul: -2207200 +/- 4600 kJ/mol 0 0.0% Sxx: 830 +/- 160 atm 0 0.0% Syy: 760 +/- 370 atm 0 0.0% Szz: 6.4 +/- 6.5 atm 0 0.0% Syz: -0.7 +/- 4.2 atm 0 0.0% Sxz: 0.6 +/- 3.5 atm 0 0.0% Sxy: -77 +/- 95 atm 0 0.0% Surface_Tension: 214 +/- 48 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 53.9 Angstroms (and the x and y directions are 79.15 and 76.73 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Fri 30 June 2023 at 14:05:06 CST after 3168 s (0:52:48) Entire job completed on Fri 30 June 2023 at 14:05:06 CST after 3168 s (0:52:48) and running 1 tasks.