LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -36.3305 0) to (25.6875 36.3305 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38568 4.87322 4.01172 Created 330 atoms create_atoms CPU = 0.000651121 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38568 4.87322 4.01172 Created 330 atoms create_atoms CPU = 0.000463009 secs 330 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJkmx2V/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 4 atoms, new total = 656 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 13 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 383.4 | 383.4 | 383.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -66386.471 0 -66386.471 6524.8413 29 0 -67399.72 0 -67399.72 -2291.5427 Loop time of 8.57006 on 1 procs for 29 steps with 656 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -66386.4712695 -67399.6761188 -67399.7203373 Force two-norm initial, final = 905.735 3.05752 Force max component initial, final = 187.797 0.458876 Final line search alpha, max atom move = 0.158145 0.072569 Iterations, force evaluations = 29 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3162 | 7.3162 | 7.3162 | 0.0 | 85.37 Neigh | 0.07391 | 0.07391 | 0.07391 | 0.0 | 0.86 Comm | 0.0043535 | 0.0043535 | 0.0043535 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.174 | 1.174 | 1.174 | 0.0 | 13.70 Other | | 0.001518 | | | 0.02 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10329 ave 10329 max 10329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366412 ave 366412 max 366412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366412 Ave neighs/atom = 558.555 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 383.5 | 383.5 | 383.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -67399.72 0 -67399.72 -2291.5427 7487.7964 31 0 -67399.868 0 -67399.868 -2521.3377 7488.9297 Loop time of 0.746513 on 1 procs for 2 steps with 656 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -67399.7203373 -67399.8646148 -67399.8680699 Force two-norm initial, final = 256.856 3.13016 Force max component initial, final = 214.476 0.4235 Final line search alpha, max atom move = 1.9343e-05 8.19177e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67105 | 0.67105 | 0.67105 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.07445 | 0.07445 | 0.07445 | 0.0 | 9.97 Other | | 0.0007327 | | | 0.10 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10329 ave 10329 max 10329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365574 ave 365574 max 365574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365574 Ave neighs/atom = 557.277 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 13 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 383.6 | 383.6 | 383.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -67399.868 0 -67399.868 -2521.3377 Loop time of 9.53674e-07 on 1 procs for 0 steps with 656 atoms 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10329 ave 10329 max 10329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365495 ave 365495 max 365495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365495 Ave neighs/atom = 557.157 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 383.6 | 383.6 | 383.6 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2922.7349 -67399.868 25.66856 72.660981 4.0152907 -2521.3377 -2554.7455 1.784154 -7666.4581 0.43753824 2.0943428 392.91156 Loop time of 1.90735e-06 on 1 procs for 0 steps with 656 atoms 157.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10329 ave 10329 max 10329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365495 ave 365495 max 365495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403108 ave 403108 max 403108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403108 Ave neighs/atom = 614.494 Neighbor list builds = 0 Dangerous builds = 0 656 -2922.73488187119 eV 2.09434280188237 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10