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 -42.8363 0) to (30.2878 42.8363 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78229 4.88451 4.01172 Created 458 atoms create_atoms CPU = 0.000638962 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78229 4.88451 4.01172 Created 458 atoms create_atoms CPU = 0.000514984 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXN2Sadf/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 = 6 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 0 atoms, new total = 916 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 = 6 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) = 516.6 | 516.6 | 516.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -92598.327 0 -92598.327 10275.321 36 0 -94201.139 0 -94201.139 4157.2464 Loop time of 13.9527 on 1 procs for 36 steps with 916 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -92598.32699 -94201.0609818 -94201.1392661 Force two-norm initial, final = 1228.28 4.41924 Force max component initial, final = 202.061 0.314051 Final line search alpha, max atom move = 0.201366 0.0632393 Iterations, force evaluations = 36 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065293 | 0.0065293 | 0.0065293 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9299 | 1.9299 | 1.9299 | 0.0 | 13.83 Other | | 0.002263 | | | 0.02 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507003 ave 507003 max 507003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507003 Ave neighs/atom = 553.497 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 516.6 | 516.6 | 516.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -94201.139 0 -94201.139 4157.2464 10409.74 38 0 -94201.667 0 -94201.667 1110.6726 10428.754 Loop time of 0.928234 on 1 procs for 2 steps with 916 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -94201.1392661 -94201.6629722 -94201.6668653 Force two-norm initial, final = 811.314 14.5481 Force max component initial, final = 645.819 12.0844 Final line search alpha, max atom move = 2.14225e-05 0.000258878 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8268 | 0.8268 | 0.8268 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.10011 | 0.10011 | 0.10011 | 0.0 | 10.78 Other | | 0.000946 | | | 0.10 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508394 ave 508394 max 508394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508394 Ave neighs/atom = 555.015 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 = 6 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) = 516.8 | 516.8 | 516.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -94201.667 0 -94201.667 1110.6726 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507968 ave 507968 max 507968 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 = 507968 Ave neighs/atom = 554.55 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) = 516.8 | 516.8 | 516.8 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 -4084.9709 -94201.667 30.322101 85.672532 4.0145005 1110.6726 1125.389 -44.714317 3501.444 -80.56263 2.0503205 403.7709 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507968 ave 507968 max 507968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563612 ave 563612 max 563612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563612 Ave neighs/atom = 615.297 Neighbor list builds = 0 Dangerous builds = 0 916 -4084.97086955652 eV 2.05032046034012 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