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 -34.5129 0) to (17.2551 34.5129 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.26447 3.26447 2.83671 Created 149 atoms create_atoms CPU = 0.000143051 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.26447 3.26447 2.83671 Created 149 atoms create_atoms CPU = 3.19481e-05 secs 149 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUBb7pi/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 12 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 4 atoms, new total = 294 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 12 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) = 292.3 | 292.3 | 292.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29814.788 0 -29814.788 251.91202 26 0 -30044.085 0 -30044.085 -3398.7587 Loop time of 5.56738 on 1 procs for 26 steps with 294 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -29814.7881678 -30044.0660147 -30044.0846949 Force two-norm initial, final = 353.535 3.46936 Force max component initial, final = 126.631 0.496503 Final line search alpha, max atom move = 0.0763739 0.0379198 Iterations, force evaluations = 26 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.054 | 5.054 | 5.054 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024688 | 0.0024688 | 0.0024688 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.5102 | 0.5102 | 0.5102 | 0.0 | 9.16 Other | | 0.0006704 | | | 0.01 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238 ave 8238 max 8238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168450 ave 168450 max 168450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168450 Ave neighs/atom = 572.959 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 292.3 | 292.3 | 292.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -30044.085 0 -30044.085 -3398.7616 3378.6537 29 0 -30045.011 0 -30045.011 1129.4659 3369.3489 Loop time of 0.650563 on 1 procs for 3 steps with 294 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30044.0849783 -30045.0108446 -30045.0108201 Force two-norm initial, final = 375.894 3.823 Force max component initial, final = 313.378 0.916252 Final line search alpha, max atom move = 3.59988e-05 3.2984e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60511 | 0.60511 | 0.60511 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.044567 | 0.044567 | 0.044567 | 0.0 | 6.85 Other | | 0.0006092 | | | 0.09 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8211 ave 8211 max 8211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169176 ave 169176 max 169176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169176 Ave neighs/atom = 575.429 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 12 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) = 292.4 | 292.4 | 292.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -30045.012 0 -30045.012 1129.4654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8211 ave 8211 max 8211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169539 ave 169539 max 169539 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 = 169539 Ave neighs/atom = 576.663 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) = 292.4 | 292.4 | 292.4 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 -1302.875 -30045.012 17.243103 69.025884 2.8308613 1129.4637 1144.4291 -18.876446 3462.9914 -10.827554 2.2222924 93.867876 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8211 ave 8211 max 8211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169539 ave 169539 max 169539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179944 ave 179944 max 179944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179944 Ave neighs/atom = 612.054 Neighbor list builds = 0 Dangerous builds = 0 294 -1302.87502149367 eV 2.22229244696544 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:06