[Sun Sep 24 11:44:26 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/594/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 bar 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/dir500/594/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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: NPT integration for 10 ps with a timestep of 1 fs P is 1 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Stage 2.5: NVT integration for 10 ps 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 bar 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/dir500/594/pcff+.frc) Current system formula: K31Na2Li10Mg406S231Cl393O4892H7936 (K31Na2Li10Mg406S231Cl393O4892H7936) 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: 371.7 kJ/mol/Ang Fmax: 2.5 kJ/mol/Ang Initial Frms: 114.8 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: -7442.1 atm V: 143799.6 Ang^3 rho: 1.3719 g/mL Sxx: 8395.3 atm Syy: 6263.8 atm Szz: 7667.2 atm Syz: -115.0 atm Sxz: 149.3 atm Sxy: -820.2 atm Initial Epot: -1341652.8 kJ/mol Epot: -1394127.7 kJ/mol a: 33.7899 Ang b: 48.9160 Ang c: 87.0000 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 10 ps with a timestep of 1 fs P is 1 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 292 +/- 13 K 0 0.0% P: -493 +/- 71 atm 0 0.0% V: 140000 +/- 490 Ang^3 0 0.0% rho: 1.4092 +/- 0.0049 g/mL 0 0.0% Etotal: -1295400 +/- 2900 kJ/mol 0 0.0% a: 33.7899 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c: 84.7 +/- 0.3 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: -1331600 +/- 1300 kJ/mol 0 0.0% Ekin: 36200 +/- 1600 kJ/mol 0 0.0% Evdw: 157150 +/- 820 kJ/mol 0 0.0% Ecoul: -1492200 +/- 2000 kJ/mol 0 0.0% Sxx: 730 +/- 100 atm 0 0.0% Syy: 750 +/- 130 atm 0 0.0% Szz: -1.3 +/- 4.1 atm 0 0.0% Syz: -266 +/- 46 atm 1000 10.0% Sxz: -11 +/- 42 atm 0 0.0% Sxy: 52 +/- 63 atm 0 0.0% Stage 2.5: NVT integration for 10 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 10000 fs T: 298.33 +/- 0.37 K 0 0.0% P: -377 +/- 57 atm 0 0.0% V: 139376 +/- 0 Ang^3 0 0.0% rho: 1.41544 +/- 0 g/mL 0 0.0% Etotal: -1294850 +/- 120 kJ/mol 0 0.0% Epot: -1331804 +/- 89 kJ/mol 0 0.0% Ekin: 36954 +/- 46 kJ/mol 0 0.0% Evdw: 157080 +/- 160 kJ/mol 0 0.0% Ecoul: -1492270 +/- 210 kJ/mol 0 0.0% Sxx: 651 +/- 73 atm 0 0.0% Syy: 502 +/- 66 atm 0 0.0% Szz: -21 +/- 77 atm 0 0.0% Syz: -115 +/- 59 atm 0 0.0% Sxz: 26 +/- 88 atm 0 0.0% Sxy: -2 +/- 39 atm 0 0.0% Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -4539 kJ/mol largest E_ab = -4182 kJ/mol mean = -4317 kJ/mol mean of squares = 1.864e+07 (kJ/mol)^2 standard deviation = 83.98 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -3759 kJ/mol largest E_ab = -3488 kJ/mol mean = -3604 kJ/mol mean of squares = 1.3e+07 (kJ/mol)^2 standard deviation = 59.12 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer1/Layer2 (total interaction energy evaluations = 100) -------------------------------------------------------------------- smallest E_ab = -787.9 kJ/mol largest E_ab = -652.1 kJ/mol mean = -712 kJ/mol mean of squares = 5.078e+05 (kJ/mol)^2 standard deviation = 29.11 kJ/mol -------------------------------------------------------------------- LAMMPS stage successfully completed on 32 core(s) on Sun 24 September 2023 at 11:53:22 CST after 530 s (0:08:50) Entire job completed on Sun 24 September 2023 at 11:53:22 CST after 530 s (0:08:50) and running 1 tasks.