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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -42.3129 0) to (21.1546 42.3129 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97756 4.97756 3.62799 Created 273 atoms create_atoms CPU = 0.000411987 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97756 4.97756 3.62799 Created 273 atoms create_atoms CPU = 0.000185966 secs 273 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFd4H2Z/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 = 4 15 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 = 540 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 = 4 15 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) = 447.6 | 447.6 | 447.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53272.737 0 -53272.737 544.03121 220 0 -54016.665 0 -54016.665 -59244.743 Loop time of 105.066 on 1 procs for 220 steps with 540 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53272.7367619 -54016.6115439 -54016.6645514 Force two-norm initial, final = 312.826 3.73512 Force max component initial, final = 85.2672 0.434693 Final line search alpha, max atom move = 0.0874928 0.0380325 Iterations, force evaluations = 220 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.05 | 94.05 | 94.05 | 0.0 | 89.52 Neigh | 0.4452 | 0.4452 | 0.4452 | 0.0 | 0.42 Comm | 0.048554 | 0.048554 | 0.048554 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 10.464 | 10.464 | 10.464 | 0.0 | 9.96 Other | | 0.05745 | | | 0.05 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296649 ave 296649 max 296649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296649 Ave neighs/atom = 549.35 Neighbor list builds = 5 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 448.4 | 448.4 | 448.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -54016.665 0 -54016.665 -59244.743 6494.9211 507 0 -54598.437 0 -54598.437 -44590.651 6380.4412 Loop time of 82.4439 on 1 procs for 287 steps with 540 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -54016.6645514 -54598.392421 -54598.436727 Force two-norm initial, final = 8844.9 134.14 Force max component initial, final = 8807.95 113.425 Final line search alpha, max atom move = 1.91079e-05 0.00216732 Iterations, force evaluations = 287 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.135 | 76.135 | 76.135 | 0.0 | 92.35 Neigh | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.18 Comm | 0.036897 | 0.036897 | 0.036897 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0103 | 6.0103 | 6.0103 | 0.0 | 7.29 Other | | 0.1174 | | | 0.14 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10868 ave 10868 max 10868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302103 ave 302103 max 302103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302103 Ave neighs/atom = 559.45 Neighbor list builds = 1 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 = 4 15 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) = 449.4 | 449.4 | 449.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -54598.437 0 -54598.437 -44590.651 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 atoms 104.9% 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11161 ave 11161 max 11161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302297 ave 302297 max 302297 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 = 302297 Ave neighs/atom = 559.809 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) = 449.4 | 449.4 | 449.4 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 -2367.6123 -54598.437 19.381416 84.625763 3.8901165 -44590.651 -45181.477 1131.5664 -136971.73 295.73254 2.2206282 493.28408 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 atoms 419.4% 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11161 ave 11161 max 11161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302297 ave 302297 max 302297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329316 ave 329316 max 329316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329316 Ave neighs/atom = 609.844 Neighbor list builds = 0 Dangerous builds = 0 540 -2367.61228304098 eV 2.22062819050562 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:11