[Thu Sep 07 18:27:34 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/506/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/dir500/506/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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: 1000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 3 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/dir500/506/pcff+.frc) Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536) 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: 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 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 398.9 kJ/mol/Ang Fmax: 9.1 kJ/mol/Ang Initial Frms: 141.6 kJ/mol/Ang Frms: 0.4 kJ/mol/Ang P: -1420.9 atm V: 195013.5 Ang^3 rho: 0.6225 g/mL Sxx: 2334.7 atm Syy: 1832.1 atm Szz: 96.0 atm Syz: -0.5 atm Sxz: -29.0 atm Sxy: -47.3 atm Initial Epot: -658009.4 kJ/mol Epot: -713730.0 kJ/mol a: 45.2837 Ang b: 45.2837 Ang c: 95.1000 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: 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: 298.192 +/- 0.053 K 0 0.0% P: -182.7 +/- 6.9 atm 0 0.0% V: 195014 +/- 0 Ang^3 0 0.0% rho: 0.622547 +/- 0 g/mL 0 0.0% Etotal: -648393 +/- 51 kJ/mol 1000 10.0% Epot: -671942 +/- 51 kJ/mol 1000 10.0% Ekin: 23548.5 +/- 4.2 kJ/mol 0 0.0% Evdw: 88591 +/- 30 kJ/mol 0 0.0% Ecoul: -760950 +/- 98 kJ/mol 0 0.0% Sxx: 237 +/- 13 atm 0 0.0% Syy: 234 +/- 13 atm 0 0.0% Szz: 77.7 +/- 3.7 atm 0 0.0% Syz: -0.1 +/- 3.2 atm 0 0.0% Sxz: 0.9 +/- 2.2 atm 0 0.0% Sxy: 1.2 +/- 6.7 atm 0 0.0% Stage 2.5: Surface tension calculation using 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: 298.196 +/- 0.053 K 0 0.0% P: -178 +/- 10 atm 0 0.0% V: 195014 +/- 0 Ang^3 0 0.0% rho: 0.622547 +/- 0 g/mL 0 0.0% Etotal: -648374 +/- 63 kJ/mol 0 0.0% Epot: -671923 +/- 61 kJ/mol 0 0.0% Ekin: 23548.8 +/- 4.2 kJ/mol 0 0.0% Evdw: 88578 +/- 60 kJ/mol 0 0.0% Ecoul: -760950 +/- 110 kJ/mol 0 0.0% Sxx: 222 +/- 16 atm 0 0.0% Syy: 236 +/- 16 atm 0 0.0% Szz: 76.5 +/- 2.6 atm 0 0.0% Syz: 0 +/- 2 atm 0 0.0% Sxz: 0.2 +/- 3 atm 0 0.0% Sxy: 2.2 +/- 7.6 atm 0 0.0% Surface_Tension: 73.4 +/- 7.2 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 95.1 Angstroms (and the x and y directions are 45.28 and 45.28 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Fri 08 September 2023 at 17:56:45 CST after 84538 s (23:28:58) Entire job completed on Fri 08 September 2023 at 17:56:45 CST after 84538 s (23:28:58) and running 1 tasks.