[Sat Jun 24 11:09:47 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/79/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.15 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/dir0/79/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) 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 298.15 K Stage 2.4: NPT integration for 5 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.15 K Stage 2.5: NVT integration for 10 ns with a timestep of 1 fs T is 298.15 K Stage 2.6: Surface tension calculation using NVT integration for 5 ns with a timestep of 1 fs, T is 298.15 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.15 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/dir0/79/pcff+.frc) Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606) 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 Error in stage md-lammps-stage-7b538311-2056-419c-82d3-e37177344835 analyze: couldn't open "2.2_Minimization.out": no such file or directory couldn't open "2.2_Minimization.out": no such file or directory while executing "open ${stageid}_Minimization.out r" (object "::minimize0" method "::MD::LAMMPS::Stage::Minimize::analyze" body line 10) invoked from within "::minimize0 analyze {}" ("eval" body line 1) invoked from within "eval ::minimize0 $args" (procedure "md-lammps-stage-7b538311-2056-419c-82d3-e37177344835" line 1) invoked from within "$stage analyze $sys" Entire job completed on Sat 24 June 2023 at 11:10:01 CST after 7 s (0:00:07) and running 1 tasks.