[Thu Jul 13 17:46:24 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/320/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/dir0/320/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 9.5 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: Set the velocities for 298.2 K Stage 2.3: 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 2.4: NVT integration for 2 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: 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 5 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/320/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) The nonbond terms are handled with a cutoff at 9.5 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: Set the velocities for 298.2 K Stage 2.3: 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: 298.191 +/- 0.076 K 0 0.0% P: -0.7 +/- 6.9 atm 0 0.0% V: 97520 +/- 390 Ang^3 0 0.0% rho: 1.2453 +/- 0.004 g/mL 0 0.0% Etotal: -652020 +/- 200 kJ/mol 0 0.0% a: 37.265 +/- 0.046 Ang 0 0.0% b: 37.265 +/- 0.046 Ang 0 0.0% c: 70.218 +/- 0.087 Ang 0 0.0% 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: -675560 +/- 200 kJ/mol 0 0.0% Ekin: 23548.4 +/- 6 kJ/mol 0 0.0% Evdw: 89552 +/- 33 kJ/mol 0 0.0% Ecoul: -765590 +/- 190 kJ/mol 0 0.0% Sxx: 15 +/- 19 atm 0 0.0% Syy: -13 +/- 17 atm 0 0.0% Szz: 0 +/- 20 atm 0 0.0% Syz: 3 +/- 15 atm 0 0.0% Sxz: -7 +/- 16 atm 0 0.0% Sxy: 3 +/- 13 atm 0 0.0% Stage 2.4: 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: 298.233 +/- 0.062 K 0 0.0% P: -15 +/- 28 atm 0 0.0% V: 97415.1 +/- 1.9e-09 Ang^3 0 0.0% rho: 1.24627 +/- 0 g/mL 0 0.0% Etotal: -652184 +/- 38 kJ/mol 0 0.0% Epot: -675736 +/- 35 kJ/mol 0 0.0% Ekin: 23551.7 +/- 4.9 kJ/mol 0 0.0% Evdw: 89510 +/- 74 kJ/mol 0 0.0% Ecoul: -765694 +/- 97 kJ/mol 0 0.0% Sxx: 23 +/- 40 atm 0 0.0% Syy: 8 +/- 31 atm 0 0.0% Szz: 15 +/- 30 atm 0 0.0% Syz: 3 +/- 17 atm 0 0.0% Sxz: -1 +/- 16 atm 0 0.0% Sxy: -5 +/- 11 atm 0 0.0% Stage 2.5: 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: 298.239 +/- 0.059 K 1000 10.0% P: 8 +/- 16 atm 0 0.0% V: 97415.1 +/- 1.9e-09 Ang^3 0 0.0% rho: 1.24627 +/- 0 g/mL 0 0.0% Etotal: -652230 +/- 30 kJ/mol 0 0.0% Epot: -675784 +/- 29 kJ/mol 0 0.0% Ekin: 23552.2 +/- 4.7 kJ/mol 1000 10.0% Evdw: 89497 +/- 46 kJ/mol 0 0.0% Ecoul: -765731 +/- 62 kJ/mol 0 0.0% Sxx: -3 +/- 22 atm 0 0.0% Syy: -22 +/- 22 atm 0 0.0% Szz: 2 +/- 24 atm 0 0.0% Syz: -11 +/- 18 atm 0 0.0% Sxz: -12 +/- 16 atm 0 0.0% Sxy: 15 +/- 21 atm 0 0.0% Surface_Tension: -5.1 +/- 9.1 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 70.19 Angstroms (and the x and y directions are 37.25 and 37.25 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Fri 14 July 2023 at 03:12:42 CST after 33972 s (9:26:12) Entire job completed on Fri 14 July 2023 at 03:12:42 CST after 33972 s (9:26:12) and running 1 tasks.