[Sun Sep 24 11:41:25 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/593/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/dir500/593/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 atm 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 atm Stage 2: This LAMMPS calculation has 5 stages: ***** LAMMPS error in LAMMPS.out ***** ERROR: Non-numeric pressure - simulation unstable (../fix_nh.cpp:1061) ************************************** Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/593/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: 365.3 kJ/mol/Ang Fmax: 3.2 kJ/mol/Ang Initial Frms: 112.3 kJ/mol/Ang Frms: 0.2 kJ/mol/Ang P: 997385.6 atm V: 144130.2 Ang^3 rho: 1.3687 g/mL Sxx: -969260.2 atm Syy: -994585.8 atm Szz: -1028310.9 atm Syz: -20905.8 atm Sxz: 1817.4 atm Sxy: -2365.8 atm Initial Epot: 650175.8 kJ/mol Epot: 598850.2 kJ/mol a: 33.7899 Ang b: 48.9160 Ang c: 87.2000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 13.4 kJ/mol/Ang sum_fy: 62.1 kJ/mol/Ang sum_fz: -49.3 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 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: 140 fs T: 1300 +/- 1100 K 0 0.0% P did not converge in 140 steps P: 44900 +/- 7500 atm 112 80.0% V did not converge in 140 steps V: 265200 +/- 4000 Ang^3 112 80.0% rho: 0.756 +/- 0.016 g/mL 98 70.0% Etotal: -1170000 +/- 180000 kJ/mol 28 20.0% a: 33.7899 +/- 0 Ang 0 0.0% b: 48.916 +/- 0 Ang 0 0.0% c did not converge in 140 steps c: 160.5 +/- 2.4 Ang 112 80.0% 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: -1394000 +/- 70000 kJ/mol 56 40.0% Ekin: 120000 +/- 110000 kJ/mol 0 0.0% Evdw: 470000 +/- 31000 kJ/mol 98 70.0% Ecoul: -1989000 +/- 11000 kJ/mol 98 70.0% Sxx did not converge in 140 steps Sxx: -9000 +/- 11000 atm 112 80.0% Syy: -88000 +/- 10000 atm 98 70.0% Szz: -52000 +/- 8300 atm 98 70.0% Syz: 67100 +/- 5100 atm 98 70.0% Sxz: 5100 +/- 1400 atm 0 0.0% Sxy: 1200 +/- 2400 atm 70 50.0% Stage 2.5: NVT integration for 10 ps with a timestep of 1 fs T is 298.2 K Error in stage md-lammps-stage-ee931299-cef6-4856-abe4-074ea56b5429 analyze: Pair Correlation coordinates file does not exist - see LAMMPS.out for details Pair Correlation coordinates file does not exist - see LAMMPS.out for details while executing "error "Pair Correlation coordinates file does not exist - see LAMMPS.out for details"" (object "::pairCorrelations0" method "::MD::Analysis::PairCorrelations::analyze" body line 12) invoked from within "$myObjects($id) analyze" (object "::analyses1" method "::MD::Analysis::Analyses::analyze" body line 3) invoked from within "$myAnalyses analyze" (object "::nVT0" method "::MD::LAMMPS::Stage::Base::analyze" body line 169) invoked from within "chain $system" (object "::nVT0" method "::MD::LAMMPS::Stage::NVT::analyze" body line 5) invoked from within "::nVT0 analyze {}" ("eval" body line 1) invoked from within "eval ::nVT0 $args" (procedure "md-lammps-stage-ee931299-cef6-4856-abe4-074ea56b5429" line 1) invoked from within "$stage analyze $sys" Entire job completed on Sun 24 September 2023 at 11:42:04 CST after 32 s (0:00:32) and running 1 tasks.