LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -46.094 0) to (16.2957 46.094 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44428 3.49175 4.01172 Created 265 atoms create_atoms CPU = 0.000205994 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44428 3.49175 4.01172 Created 265 atoms create_atoms CPU = 7.70092e-05 secs 265 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2b7D6U/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 = 3 16 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 6 atoms, new total = 524 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 3 16 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) = 388.3 | 388.3 | 388.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53133.905 0 -53133.905 -1802.9595 24 0 -53648.886 0 -53648.886 -9025.854 Loop time of 15.9101 on 1 procs for 24 steps with 524 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53133.9047529 -53648.8827308 -53648.8856442 Force two-norm initial, final = 639.985 12.3064 Force max component initial, final = 204.474 2.10142 Final line search alpha, max atom move = 1.71062e-10 3.59474e-10 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.382 | 14.382 | 14.382 | 0.0 | 90.40 Neigh | 0.067251 | 0.067251 | 0.067251 | 0.0 | 0.42 Comm | 0.0067575 | 0.0067575 | 0.0067575 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.452 | 1.452 | 1.452 | 0.0 | 9.13 Other | | 0.001656 | | | 0.01 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10858 ave 10858 max 10858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292767 ave 292767 max 292767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292767 Ave neighs/atom = 558.716 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : real Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 388.3 | 388.3 | 388.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -53648.883 0 -53648.883 -9025.8324 6026.6633 27 0 -53651.066 0 -53651.066 -3096.2316 6005.2393 Loop time of 1.07098 on 1 procs for 3 steps with 524 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53648.8831574 -53651.0634138 -53651.0660206 Force two-norm initial, final = 860.919 17.1536 Force max component initial, final = 640.71 9.48656 Final line search alpha, max atom move = 0.000104845 0.000994618 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99584 | 0.99584 | 0.99584 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.073906 | 0.073906 | 0.073906 | 0.0 | 6.90 Other | | 0.0008061 | | | 0.08 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10858 ave 10858 max 10858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293102 ave 293102 max 293102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293102 Ave neighs/atom = 559.355 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 = 3 16 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) = 388.4 | 388.4 | 388.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53651.063 0 -53651.063 -3096.228 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 atoms 0.0% 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10879 ave 10879 max 10879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293412 ave 293412 max 293412 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 = 293412 Ave neighs/atom = 559.947 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) = 388.4 | 388.4 | 388.4 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 -2326.5303 -53651.064 16.270002 92.18794 4.0037653 -3096.2324 -3137.2574 -84.414074 -9436.8945 109.53625 2.190378 185.10008 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 atoms 0.0% 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10879 ave 10879 max 10879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293412 ave 293412 max 293412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319748 ave 319748 max 319748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319748 Ave neighs/atom = 610.206 Neighbor list builds = 0 Dangerous builds = 0 524 -2326.53032248784 eV 2.19037798795573 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:18