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 -45.7435 0) to (22.8703 45.7435 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.87036 3.87036 2.83671 Created 261 atoms create_atoms CPU = 0.000353098 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.87036 3.87036 2.83671 Created 261 atoms create_atoms CPU = 0.000196934 secs 261 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQVgVH9/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 16 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 = 518 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 16 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) = 438.6 | 438.6 | 438.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -52862.319 0 -52862.319 -1527.7726 18 0 -53254.632 0 -53254.632 -7401.6549 Loop time of 7.06493 on 1 procs for 18 steps with 518 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 = -52862.319446 -53254.5895952 -53254.6322266 Force two-norm initial, final = 640.441 3.16181 Force max component initial, final = 219.432 0.352507 Final line search alpha, max atom move = 0.138674 0.0488836 Iterations, force evaluations = 18 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4277 | 6.4277 | 6.4277 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030015 | 0.0030015 | 0.0030015 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.63338 | 0.63338 | 0.63338 | 0.0 | 8.97 Other | | 0.0008719 | | | 0.01 Nlocal: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12240 ave 12240 max 12240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294964 ave 294964 max 294964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294964 Ave neighs/atom = 569.429 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 438.6 | 438.6 | 438.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -53254.632 0 -53254.632 -7401.6549 5935.353 24 0 -53257.558 0 -53257.558 98.984946 5908.9535 Loop time of 1.71782 on 1 procs for 6 steps with 518 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 = -53254.6322266 -53257.5530724 -53257.5582575 Force two-norm initial, final = 1224.14 20.4332 Force max component initial, final = 1176.47 19.6028 Final line search alpha, max atom move = 2.14501e-05 0.000420482 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6076 | 1.6076 | 1.6076 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.10795 | 0.10795 | 0.10795 | 0.0 | 6.28 Other | | 0.001601 | | | 0.09 Nlocal: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12236 ave 12236 max 12236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296558 ave 296558 max 296558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296558 Ave neighs/atom = 572.506 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 16 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) = 438.9 | 438.9 | 438.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53257.558 0 -53257.558 98.984946 Loop time of 1.19209e-06 on 1 procs for 0 steps with 518 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12236 ave 12236 max 12236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300629 ave 300629 max 300629 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 = 300629 Ave neighs/atom = 580.365 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) = 438.9 | 438.9 | 438.9 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 -2309.4663 -53257.558 22.884023 91.486924 2.822404 98.984946 100.2965 -52.12194 582.33655 -229.32512 2.1217607 236.8619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 518 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: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12236 ave 12236 max 12236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300629 ave 300629 max 300629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321138 ave 321138 max 321138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321138 Ave neighs/atom = 619.958 Neighbor list builds = 0 Dangerous builds = 0 518 -2309.46628977123 eV 2.12176069019608 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10