[Sat Jul 08 10:30:37 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/289/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/dir0/289/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/dir0/289/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 108 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 108 Initial Fmax: 33277.4 kJ/mol/Ang Fmax: 5979.3 kJ/mol/Ang Initial Frms: 2872.4 kJ/mol/Ang Frms: 112.1 kJ/mol/Ang P: 828.1 atm V: 92859.5 Ang^3 rho: 1.3074 g/mL Sxx: 2595.7 atm Syy: -4132.3 atm Szz: -947.9 atm Syz: -313.3 atm Sxz: -1724.9 atm Sxy: -232.4 atm Initial Epot: 915934.0 kJ/mol Epot: -639844.7 kJ/mol a: 79.1497 Ang b: 76.7349 Ang c: 15.2892 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: 298.488 +/- 0.087 K 0 0.0% P: -1 +/- 25 atm 0 0.0% V: 94622 +/- 21 Ang^3 2000 20.0% rho: 1.28305 +/- 0.00029 g/mL 2000 20.0% Etotal: -608630 +/- 630 kJ/mol 0 0.0% a: 79.6474 +/- 0.0059 Ang 2000 20.0% b: 77.2175 +/- 0.0057 Ang 2000 20.0% c: 15.3853 +/- 0.0011 Ang 2000 20.0% 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: -632200 +/- 630 kJ/mol 0 0.0% Ekin: 23571.8 +/- 6.9 kJ/mol 0 0.0% Evdw: 87250 +/- 120 kJ/mol 0 0.0% Ecoul: -720070 +/- 700 kJ/mol 0 0.0% Sxx: -100 +/- 320 atm 0 0.0% Syy: -190 +/- 330 atm 0 0.0% Szz: 290 +/- 160 atm 0 0.0% Syz: -640 +/- 250 atm 0 0.0% Sxz: -30 +/- 180 atm 0 0.0% Sxy: 760 +/- 170 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: 298.468 +/- 0.053 K 0 0.0% P: -710 +/- 180 atm 0 0.0% V: 94659.8 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.28254 +/- 0 g/mL 0 0.0% Etotal: -615900 +/- 2000 kJ/mol 0 0.0% Epot: -639400 +/- 2000 kJ/mol 0 0.0% Ekin: 23570.3 +/- 4.2 kJ/mol 0 0.0% Evdw: 86820 +/- 140 kJ/mol 0 0.0% Ecoul: -726900 +/- 2000 kJ/mol 0 0.0% Sxx: 440 +/- 130 atm 2000 20.0% Syy: 800 +/- 280 atm 4000 40.0% Szz: 1250 +/- 250 atm 1000 10.0% Syz: -630 +/- 330 atm 0 0.0% Sxz: -150 +/- 140 atm 1000 10.0% Sxy: 550 +/- 150 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: 298.467 +/- 0.059 K 0 0.0% P: -1330 +/- 230 atm 0 0.0% V: 94659.8 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.28254 +/- 0 g/mL 0 0.0% Etotal: -621400 +/- 3100 kJ/mol 0 0.0% Epot: -645000 +/- 3100 kJ/mol 0 0.0% Ekin: 23570.2 +/- 4.6 kJ/mol 0 0.0% Evdw: 86380 +/- 130 kJ/mol 0 0.0% Ecoul: -732000 +/- 3000 kJ/mol 0 0.0% Sxx: 530 +/- 190 atm 0 0.0% Syy: 1860 +/- 300 atm 3000 30.0% Szz: 1900 +/- 260 atm 0 0.0% Syz: -820 +/- 160 atm 1000 10.0% Sxz: -518 +/- 92 atm 2000 20.0% Sxy: 633 +/- 78 atm 0 0.0% Surface_Tension: -61.8 +/- 9.9 mN/m 1000 10.0% 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 15.39 Angstroms (and the x and y directions are 79.66 and 77.23 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Sat 08 July 2023 at 17:42:03 CST after 25880 s (7:11:20) Entire job completed on Sat 08 July 2023 at 17:42:03 CST after 25880 s (7:11:20) and running 1 tasks.