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 -44.3137 0) to (22.1554 44.3137 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99524 3.99524 2.83671 Created 245 atoms create_atoms CPU = 0.000380039 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99524 3.99524 2.83671 Created 245 atoms create_atoms CPU = 0.000221014 secs 245 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKNRJ9N/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 2 atoms, new total = 488 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) = 424.9 | 424.9 | 424.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -49763.27 0 -49763.27 2917.562 36 0 -50284.631 0 -50284.631 -1570.9374 Loop time of 12.8644 on 1 procs for 36 steps with 488 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -49763.2699573 -50284.5868438 -50284.6311161 Force two-norm initial, final = 626.595 3.19429 Force max component initial, final = 201.645 0.358586 Final line search alpha, max atom move = 0.116378 0.0417315 Iterations, force evaluations = 36 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 90.43 Neigh | 0.077678 | 0.077678 | 0.077678 | 0.0 | 0.60 Comm | 0.0059061 | 0.0059061 | 0.0059061 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1464 | 1.1464 | 1.1464 | 0.0 | 8.91 Other | | 0.001568 | | | 0.01 Nlocal: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11812 ave 11812 max 11812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281454 ave 281454 max 281454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281454 Ave neighs/atom = 576.75 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 424.9 | 424.9 | 424.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -50284.631 0 -50284.631 -1570.9374 5570.1117 40 0 -50285.407 0 -50285.407 1140.9604 5561.2025 Loop time of 1.39424 on 1 procs for 4 steps with 488 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 = -50284.6311161 -50285.4071167 -50285.4073891 Force two-norm initial, final = 527.372 3.51017 Force max component initial, final = 524.755 0.720473 Final line search alpha, max atom move = 0.000106211 7.65223e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.081696 | 0.081696 | 0.081696 | 0.0 | 5.86 Other | | 0.001237 | | | 0.09 Nlocal: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11797 ave 11797 max 11797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281173 ave 281173 max 281173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281173 Ave neighs/atom = 576.174 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 = 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) = 425.1 | 425.1 | 425.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -50285.407 0 -50285.407 1140.9604 Loop time of 1.90735e-06 on 1 procs for 0 steps with 488 atoms 209.7% 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: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11797 ave 11797 max 11797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281991 ave 281991 max 281991 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 = 281991 Ave neighs/atom = 577.85 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) = 425.1 | 425.1 | 425.1 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 -2180.5816 -50285.407 22.182848 88.627426 2.8286764 1140.9604 1156.0781 9.0121135 3450.8893 8.3329754 2.1756557 103.04201 Loop time of 1.90735e-06 on 1 procs for 0 steps with 488 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: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11797 ave 11797 max 11797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281991 ave 281991 max 281991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 301138 ave 301138 max 301138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301138 Ave neighs/atom = 617.086 Neighbor list builds = 0 Dangerous builds = 0 488 -2180.58163070448 eV 2.17565572621493 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:15