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 -31.7183 0) to (15.5373 31.7183 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.14328 3.80585 4.63233 Created 306 atoms create_atoms CPU = 0.000386 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.14328 3.80585 4.63233 Created 306 atoms create_atoms CPU = 0.000221968 secs 306 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLKKL1z/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 11 2 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 12 atoms, new total = 600 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 = 3 11 2 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) = 322.6 | 322.6 | 322.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -60497.926 0 -60497.926 7129.3917 38 0 -61502.027 0 -61502.027 -2201.6537 Loop time of 13.8761 on 1 procs for 38 steps with 600 atoms 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -60497.9256087 -61501.9743486 -61502.0272351 Force two-norm initial, final = 1042.62 2.96652 Force max component initial, final = 244.147 0.219433 Final line search alpha, max atom move = 0.134241 0.0294569 Iterations, force evaluations = 38 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.866 | 11.866 | 11.866 | 0.0 | 85.52 Neigh | 0.046394 | 0.046394 | 0.046394 | 0.0 | 0.33 Comm | 0.0051999 | 0.0051999 | 0.0051999 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9563 | 1.9563 | 1.9563 | 0.0 | 14.10 Other | | 0.001888 | | | 0.01 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323834 ave 323834 max 323834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323834 Ave neighs/atom = 539.723 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 323.4 | 323.4 | 323.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -61502.027 0 -61502.027 -2201.6537 6848.672 44 0 -61505.35 0 -61505.35 4023.0508 6823.107 Loop time of 1.51043 on 1 procs for 6 steps with 600 atoms 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -61502.0272351 -61505.3479798 -61505.3502225 Force two-norm initial, final = 1348.42 13.0235 Force max component initial, final = 1344.91 12.0515 Final line search alpha, max atom move = 2.76327e-05 0.000333015 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.16405 | 0.16405 | 0.16405 | 0.0 | 10.86 Other | | 0.001136 | | | 0.08 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8457 ave 8457 max 8457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321135 ave 321135 max 321135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321135 Ave neighs/atom = 535.225 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 11 2 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) = 322.8 | 322.8 | 322.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -61505.35 0 -61505.35 4023.0508 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8457 ave 8457 max 8457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325531 ave 325531 max 325531 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 = 325531 Ave neighs/atom = 542.552 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) = 322.8 | 322.8 | 322.8 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 -2667.1244 -61505.35 15.459573 63.436508 6.9573751 4023.0508 4076.3563 -122.10116 12361.951 -10.780872 2.1471493 381.8239 Loop time of 1.90735e-06 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8457 ave 8457 max 8457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325531 ave 325531 max 325531 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373692 ave 373692 max 373692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373692 Ave neighs/atom = 622.82 Neighbor list builds = 0 Dangerous builds = 0 600 -2667.12439748898 eV 2.14714934925101 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:16