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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -54.7851 0) to (38.7363 54.7851 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.11626 5.28593 5.13075 Created 916 atoms create_atoms CPU = 0.000476837 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.11626 5.28593 5.13075 Created 916 atoms create_atoms CPU = 0.000391006 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGxY83d/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 = 7 19 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 28 atoms, new total = 1804 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 = 7 19 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) = 801.4 | 801.4 | 801.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -177761.35 0 -177761.35 -428.01969 716 0 -182889.31 0 -182889.31 -81983.215 Loop time of 531.938 on 1 procs for 716 steps with 1804 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 = -177761.345764 -182889.169368 -182889.308637 Force two-norm initial, final = 440.451 8.82212 Force max component initial, final = 81.6899 0.588336 Final line search alpha, max atom move = 0.045096 0.0265316 Iterations, force evaluations = 716 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.39 | 467.39 | 467.39 | 0.0 | 87.87 Neigh | 3.8075 | 3.8075 | 3.8075 | 0.0 | 0.72 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 60.519 | 60.519 | 60.519 | 0.0 | 11.38 Other | | 0.05984 | | | 0.01 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18435 ave 18435 max 18435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 931384 ave 931384 max 931384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 931384 Ave neighs/atom = 516.288 Neighbor list builds = 31 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 : 716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 802.9 | 802.9 | 802.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 716 0 -182889.31 0 -182889.31 -81983.214 21776.663 762 0 -184075.18 0 -184075.18 770.08302 20592.108 Loop time of 26.1955 on 1 procs for 46 steps with 1804 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -182889.307554 -184075.171067 -184075.17689 Force two-norm initial, final = 48865.7 99.5192 Force max component initial, final = 44789.4 15.2173 Final line search alpha, max atom move = 1.44551e-07 2.19968e-06 Iterations, force evaluations = 46 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.956 | 23.956 | 23.956 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007133 | 0.007133 | 0.007133 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2135 | 2.2135 | 2.2135 | 0.0 | 8.45 Other | | 0.01931 | | | 0.07 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18389 ave 18389 max 18389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 931283 ave 931283 max 931283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 931283 Ave neighs/atom = 516.232 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 = 7 19 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) = 806.3 | 806.3 | 806.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -184075.18 0 -184075.18 770.0773 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19277 ave 19277 max 19277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 988179 ave 988179 max 988179 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 = 988179 Ave neighs/atom = 547.771 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) = 806.3 | 806.3 | 806.3 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 -7982.2549 -184075.17 38.335373 109.57011 4.9024032 770.09413 780.29787 -37.408558 2329.2332 49.068971 2.215052 5302.8683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19277 ave 19277 max 19277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 988179 ave 988179 max 988179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.12433e+06 ave 1.12433e+06 max 1.12433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1124332 Ave neighs/atom = 623.244 Neighbor list builds = 0 Dangerous builds = 0 1804 -7982.25494131982 eV 2.21505196968185 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:09:21