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 = 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 = 0.00142884 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 = 0.0011909 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNnYQMy/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 20 atoms, new total = 1812 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 = 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) = 817.1 | 817.1 | 817.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -179455.3 0 -179455.3 1587.6067 511 0 -184711.9 0 -184711.9 -77311.712 Loop time of 414.178 on 1 procs for 511 steps with 1812 atoms 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -179455.30107 -184711.739303 -184711.898747 Force two-norm initial, final = 581.756 6.18749 Force max component initial, final = 101.422 0.466336 Final line search alpha, max atom move = 0.0460595 0.0214792 Iterations, force evaluations = 511 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.6 | 349.6 | 349.6 | 0.0 | 84.41 Neigh | 3.9785 | 3.9785 | 3.9785 | 0.0 | 0.96 Comm | 0.28404 | 0.28404 | 0.28404 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 60.109 | 60.109 | 60.109 | 0.0 | 14.51 Other | | 0.2033 | | | 0.05 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18491 ave 18491 max 18491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 938677 ave 938677 max 938677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938677 Ave neighs/atom = 518.034 Neighbor list builds = 20 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 : 511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 818.5 | 818.5 | 818.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 511 0 -184711.9 0 -184711.9 -77311.712 21776.663 557 0 -185841.62 0 -185841.62 5803.5939 20602.436 Loop time of 25.5022 on 1 procs for 46 steps with 1812 atoms 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184711.898747 -185841.599516 -185841.622708 Force two-norm initial, final = 49085.9 130.255 Force max component initial, final = 45320.5 60.3825 Final line search alpha, max atom move = 6.66529e-06 0.000402467 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.82 | 22.82 | 22.82 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081134 | 0.0081134 | 0.0081134 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6442 | 2.6442 | 2.6442 | 0.0 | 10.37 Other | | 0.02953 | | | 0.12 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18431 ave 18431 max 18431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 938562 ave 938562 max 938562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938562 Ave neighs/atom = 517.97 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) = 822.4 | 822.4 | 822.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -185841.62 0 -185841.62 5803.5939 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 996783 ave 996783 max 996783 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 = 996783 Ave neighs/atom = 550.101 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) = 822.4 | 822.4 | 822.4 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 -8058.8554 -185841.62 38.372966 109.57011 4.9000568 5803.5939 5880.4915 -189.72271 18025.668 -194.47026 2.2284471 5567.6345 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1812 atoms 167.8% 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 996783 ave 996783 max 996783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.1342e+06 ave 1.1342e+06 max 1.1342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134200 Ave neighs/atom = 625.938 Neighbor list builds = 0 Dangerous builds = 0 1812 -8058.85543615079 eV 2.22844710631225 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:07:25