[Mon Jul 03 16:03:21 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/218/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/dir0/218/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: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) ************************************** Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/218/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 58 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 58 Initial Fmax: 33870.9 kJ/mol/Ang Fmax: 134808.0 kJ/mol/Ang Initial Frms: 1648.9 kJ/mol/Ang Frms: 1244.4 kJ/mol/Ang P: 6715.6 atm V: 278556.9 Ang^3 rho: 1.3074 g/mL Sxx: -6087.3 atm Syy: -7466.6 atm Szz: -6592.9 atm Syz: 548.0 atm Sxz: -551.4 atm Sxy: 605.7 atm Initial Epot: 1504041.8 kJ/mol Epot: -1753178.1 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 An error occurred creating the resulting structure file 2.4.sci: Native TableSystem method set caught exception St13runtime_error set: the number of values 27297 must be the same as size of the array, 27300, or 1 Native TableSystem method set caught exception St13runtime_error set: the number of values 27297 must be the same as size of the array, 27300, or 1 while executing "$this workspace eval [concat $system $args]" (object "::nVT0" method "::MD::Stage::Base::system" body line 2) invoked from within "$this system asymmetricatoms set Fractional $fracs" (object "::nVT0" method "::MD::LAMMPS::Stage::Base::xyzToSci" body line 72) invoked from within "::nVT0 xyzToSci 2.4.xyz" ("eval" body line 1) invoked from within "eval ::nVT0 $args" (procedure "md-lammps-stage-d824cdd3-a0e0-443b-84f9-54bc1d65f8fe" line 1) invoked from within "$stage xyzToSci $sid.xyz" Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 200000 fs T: 299.1 +/- 2.3 K 0 0.0% P: 2750 +/- 120 atm 0 0.0% V: 278557 +/- 0 Ang^3 0 0.0% rho: 1.3073 +/- 0 g/mL 0 0.0% Etotal: -1953800 +/- 2900 kJ/mol 0 0.0% Epot: -2024600 +/- 2400 kJ/mol 0 0.0% Ekin: 70860 +/- 540 kJ/mol 0 0.0% Evdw: 279170 +/- 230 kJ/mol 0 0.0% Ecoul: -2306400 +/- 2300 kJ/mol 0 0.0% Sxx: -2750 +/- 140 atm 0 0.0% Syy: -2750 +/- 110 atm 0 0.0% Szz: -2750 +/- 120 atm 0 0.0% Syz: 16 +/- 21 atm 0 0.0% Sxz: -6 +/- 16 atm 0 0.0% Sxy: -9 +/- 23 atm 0 0.0% 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 Mon 03 July 2023 at 16:53:52 CST after 3023 s (0:50:23) with the following error: ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) ********************************************* Entire job completed on Mon 03 July 2023 at 16:53:52 CST after 3023 s (0:50:23) and running 1 tasks.