[Fri Jun 30 17:30:47 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/147/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/dir0/147/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) 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: 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 200 ps with a timestep of 1 fs T is 298.2 K Stage 2.5: Surface tension calculation using NVT integration for 200 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 atm Stage 2: This LAMMPS calculation has 5 stages: ***** LAMMPS error in LAMMPS.out ***** ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1891) ************************************** Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/147/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) 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: 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 45 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 45 Initial Fmax: 54355.2 kJ/mol/Ang Fmax: 1934677.5 kJ/mol/Ang Initial Frms: 3454.3 kJ/mol/Ang Frms: 16867.7 kJ/mol/Ang P: 15259.9 atm V: 278556.9 Ang^3 rho: 1.3074 g/mL Sxx: -15905.7 atm Syy: -15553.9 atm Szz: -14320.1 atm Syz: -139.0 atm Sxz: 649.4 atm Sxy: -674.0 atm Initial Epot: 3626347.8 kJ/mol Epot: -1693748.9 kJ/mol a: 79.1497 Ang b: 76.7349 Ang c: 45.8640 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 200 ps with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: fs Error with T: The run is not long enough to analyze. Sorry! Error with P: The run is not long enough to analyze. Sorry! Error with V: The run is not long enough to analyze. Sorry! Error with rho: The run is not long enough to analyze. Sorry! Error with Etotal: The run is not long enough to analyze. Sorry! Error with Epot: The run is not long enough to analyze. Sorry! Error with Ekin: The run is not long enough to analyze. Sorry! Error with Evdw: The run is not long enough to analyze. Sorry! Error with Ecoul: The run is not long enough to analyze. Sorry! Error with Sxx: The run is not long enough to analyze. Sorry! Error with Syy: The run is not long enough to analyze. Sorry! Error with Szz: The run is not long enough to analyze. Sorry! Error with Syz: The run is not long enough to analyze. Sorry! Error with Sxz: The run is not long enough to analyze. Sorry! Error with Sxy: The run is not long enough to analyze. Sorry! Stage 2.5: Surface tension calculation using NVT integration for 200 ps with a timestep of 1 fs, T is 298.2 K ********************************************* WARNING: this LAMMPS stage completed on Fri 30 June 2023 at 17:31:13 CST after 18 s (0:00:18) with the following error: ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1891) ********************************************* Entire job completed on Fri 30 June 2023 at 17:31:13 CST after 18 s (0:00:18) and running 1 tasks.