[Fri Sep 08 18:30:50 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/510/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/dir500/510/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 2 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed 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/dir500/510/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 33 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 33 Initial Fmax: 19157.7 kJ/mol/Ang Fmax: 6609.1 kJ/mol/Ang Initial Frms: 1249.4 kJ/mol/Ang Frms: 143.9 kJ/mol/Ang P: 14425.9 atm V: 95589.3 Ang^3 rho: 1.2701 g/mL Sxx: -15384.4 atm Syy: -15452.1 atm Szz: -12441.2 atm Syz: 438.7 atm Sxz: 523.7 atm Sxy: 371.3 atm Initial Epot: 463337.5 kJ/mol Epot: -563562.5 kJ/mol a: 38.8222 Ang b: 38.2464 Ang c: 64.7000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 95.72 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 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: 298.24 +/- 0.19 K 0 0.0% P: 944 +/- 33 atm 0 0.0% V: 95589.3 +/- 1.7e-09 Ang^3 0 0.0% rho: 1.27007 +/- 0 g/mL 0 0.0% Etotal: -652490 +/- 150 kJ/mol 0 0.0% Epot: -676040 +/- 140 kJ/mol 0 0.0% Ekin: 23552 +/- 15 kJ/mol 0 0.0% Evdw: 90784 +/- 61 kJ/mol 0 0.0% Ecoul: -767334 +/- 86 kJ/mol 0 0.0% Sxx: -943 +/- 43 atm 0 0.0% Syy: -943 +/- 33 atm 0 0.0% Szz: -945 +/- 39 atm 0 0.0% Syz: 5 +/- 13 atm 0 0.0% Sxz: 6 +/- 19 atm 0 0.0% Sxy: -17 +/- 12 atm 0 0.0% Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.196 +/- 0.086 K 0 0.0% P: 7 +/- 14 atm 0 0.0% V: 97405 +/- 90 Ang^3 0 0.0% rho: 1.2464 +/- 0.0012 g/mL 0 0.0% Etotal: -651939 +/- 46 kJ/mol 0 0.0% a: 38.8222 +/- 0 Ang 0 0.0% b: 38.2464 +/- 0 Ang 0 0.0% c: 65.929 +/- 0.061 Ang 0 0.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 95.71777 +/- 0 degree 0 0.0% Epot: -675488 +/- 46 kJ/mol 0 0.0% Ekin: 23548.8 +/- 6.8 kJ/mol 0 0.0% Evdw: 89193 +/- 35 kJ/mol 0 0.0% Ecoul: -765153 +/- 64 kJ/mol 0 0.0% Sxx: 0 +/- 26 atm 0 0.0% Syy: -16 +/- 28 atm 0 0.0% Szz: -6 +/- 7.2 atm 0 0.0% Syz: -13 +/- 16 atm 0 0.0% Sxz: 11 +/- 15 atm 0 0.0% Sxy: -17 +/- 16 atm 0 0.0% LAMMPS stage successfully completed on 32 core(s) on Sat 09 September 2023 at 12:17:58 CST after 64014 s (17:46:54) Entire job completed on Sat 09 September 2023 at 12:17:58 CST after 64014 s (17:46:54) and running 1 tasks.