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 -32.0966 0) to (13.897 32.0966 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63233 4.01172 4.91333 Created 204 atoms create_atoms CPU = 0.000411034 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63233 4.01172 4.91333 Created 204 atoms create_atoms CPU = 0.000204086 secs 204 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXfCpcva/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 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 24 atoms, new total = 384 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 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) = 285.6 | 285.6 | 285.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -39600.678 0 -39600.678 -1523.3544 5 0 -39625.983 0 -39625.983 -1339.3279 Loop time of 1.51344 on 1 procs for 5 steps with 384 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -39600.6778521 -39625.9451792 -39625.9834937 Force two-norm initial, final = 71.021 1.65354 Force max component initial, final = 11.6203 0.191018 Final line search alpha, max atom move = 0.153209 0.0292658 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3804 | 1.3804 | 1.3804 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.13214 | 0.13214 | 0.13214 | 0.0 | 8.73 Other | | 0.0002406 | | | 0.02 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7888 ave 7888 max 7888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214604 ave 214604 max 214604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214604 Ave neighs/atom = 558.865 Neighbor list builds = 0 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 : 5 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 285.6 | 285.6 | 285.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5 0 -39625.983 0 -39625.983 -1339.3279 4383.1455 8 0 -39626.405 0 -39626.405 621.87302 4377.9302 Loop time of 0.695412 on 1 procs for 3 steps with 384 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -39625.9834937 -39626.3982209 -39626.4049762 Force two-norm initial, final = 384.894 15.1365 Force max component initial, final = 381.742 14.9906 Final line search alpha, max atom move = 1.97735e-05 0.000296417 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64983 | 0.64983 | 0.64983 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.044702 | 0.044702 | 0.044702 | 0.0 | 6.43 Other | | 0.0006049 | | | 0.09 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7888 ave 7888 max 7888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214616 ave 214616 max 214616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214616 Ave neighs/atom = 558.896 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 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) = 285.8 | 285.8 | 285.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -39626.405 0 -39626.405 621.87302 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7888 ave 7888 max 7888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214649 ave 214649 max 214649 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 = 214649 Ave neighs/atom = 558.982 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) = 285.8 | 285.8 | 285.8 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 -1718.3635 -39626.405 13.908592 64.193165 4.9033948 621.87302 630.11283 -21.649509 2149.4056 -237.41763 2.3945866 145.1056 Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7888 ave 7888 max 7888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214649 ave 214649 max 214649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234944 ave 234944 max 234944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234944 Ave neighs/atom = 611.833 Neighbor list builds = 0 Dangerous builds = 0 384 -1718.36354259418 eV 2.39458657806918 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:03